ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

252

Analogs

1373
8866
525563
525565
525566

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13R,14R,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16, (8S,9R,13R,14R,16S,17R)-13-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	-4.75	-6.17	3	3	0	60	288.387	0	↓ MOL2 SDF SMILES Flexibase

5781420

Analogs

26162731
26162738
40434762
40434764

Draw Identity 99% 90% 80% 70%

Popular Name: 13-methyl-2-pent-1-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol 13-methyl-2-pent-1-enyl-6,7,8,9,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.05	-1.6	-5.05	2	2	0	40	340.507	3	↓ MOL2 SDF SMILES Flexibase

62027136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8S,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]p [(8S,9S,13S,14S,17S)-3-hydroxy-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	3.02	-14.71	3	6	0	99	381.494	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	3.51	-45.06	2	6	-1	96	380.486	3	↓ MOL2 SDF SMILES Flexibase

62027137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8S,9R,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]p [(8S,9R,13S,14S,17S)-3-hydroxy-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	2.99	-14.64	3	6	0	99	381.494	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	3.48	-44.8	2	6	-1	96	380.486	3	↓ MOL2 SDF SMILES Flexibase

62027138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8R,9R,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]p [(8R,9R,13S,14S,17S)-3-hydroxy-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	2.83	-14.11	3	6	0	99	381.494	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	3.32	-46.74	2	6	-1	96	380.486	3	↓ MOL2 SDF SMILES Flexibase

36107750

Analogs

34559606

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,13S,14R)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (8R,9S,13S,14R)-13-(hydroxymethy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	4.82	-5.15	2	2	0	40	272.388	1	↓ MOL2 SDF SMILES Flexibase

36107751

Analogs

34559606

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (8S,9S,13S,14R)-13-(hydroxymethy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	4.52	-5.62	2	2	0	40	272.388	1	↓ MOL2 SDF SMILES Flexibase

36107754

Analogs

34028135
34559606

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R,13S,14R)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (8R,9R,13S,14R)-13-(hydroxymethy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	4.79	-4.99	2	2	0	40	272.388	1	↓ MOL2 SDF SMILES Flexibase

36107755

Analogs

34028135
34559606

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14R)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (8S,9R,13S,14R)-13-(hydroxymethy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	4.83	-4.97	2	2	0	40	272.388	1	↓ MOL2 SDF SMILES Flexibase

36107892

Analogs

26164786
26164794

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3 (8S,9S,13S,14R,17S)-2-ethyl-13-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	6.36	-4.59	2	2	0	40	300.442	1	↓ MOL2 SDF SMILES Flexibase

36107893

Analogs

26164786
26164794

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14R,17S)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3 (8S,9R,13S,14R,17S)-2-ethyl-13-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	6.43	-4.55	2	2	0	40	300.442	1	↓ MOL2 SDF SMILES Flexibase

36107894

Analogs

5732939

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-2-isopropoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthr (8S,9S,13S,14R,17S)-2-isopropoxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	6.35	-6.28	2	3	0	50	330.468	2	↓ MOL2 SDF SMILES Flexibase

36107895

Analogs

5732939

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14R,17S)-2-isopropoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthr (8S,9R,13S,14R,17S)-2-isopropoxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	6.43	-6.31	2	3	0	50	330.468	2	↓ MOL2 SDF SMILES Flexibase

36107896

Analogs

5785274

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-13-methyl-2-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (8S,9S,13S,14R,17S)-13-methyl-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	6.54	-6.18	2	3	0	50	330.468	3	↓ MOL2 SDF SMILES Flexibase

36107897

Analogs

5785274

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14R,17S)-13-methyl-2-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (8S,9R,13S,14R,17S)-13-methyl-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	6.62	-6.24	2	3	0	50	330.468	3	↓ MOL2 SDF SMILES Flexibase

36107898

Analogs

33992776
33992777
26169886

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-13-methyl-2-[(E)-prop-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]ph (8S,9S,13S,14R,17S)-13-methyl-2-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.36	Binding ≤ 10μM
Z81057-2-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other	Other	590	0.38	Functional ≤ 10μM
Z81252-4-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other	Other	650	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TBB2B_BOVIN	Q6B856	Tubulin Beta Chain, Bovin	1100	0.36	Binding ≤ 10μM
Z81057	Z81057	HUVEC (Umbilical Vein Endothelial Cells)	590	0.38	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	650	0.38	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.75	6.88	-5.1	2	2	0	40	312.453	1	↓ MOL2 SDF SMILES Flexibase

36107899

Analogs

33992776
33992777
26169886

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14R,17S)-13-methyl-2-[(E)-prop-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]ph (8S,9R,13S,14R,17S)-13-methyl-2-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TBB2B-1-E	Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.36	Binding ≤ 10μM
Z81057-2-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other	Other	590	0.38	Functional ≤ 10μM
Z81252-4-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other	Other	650	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TBB2B_BOVIN	Q6B856	Tubulin Beta Chain, Bovin	1100	0.36	Binding ≤ 10μM
Z81057	Z81057	HUVEC (Umbilical Vein Endothelial Cells)	590	0.38	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	650	0.38	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.75	6.94	-5.18	2	2	0	40	312.453	1	↓ MOL2 SDF SMILES Flexibase

36107900

Analogs

5841368

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-2-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene- (8S,9S,13S,14R,17S)-2-ethoxy-13-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	5.73	-6.43	2	3	0	50	316.441	2	↓ MOL2 SDF SMILES Flexibase

36107901

Analogs

5841368

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14R,17S)-2-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene- (8S,9R,13S,14R,17S)-2-ethoxy-13-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	5.82	-6.46	2	3	0	50	316.441	2	↓ MOL2 SDF SMILES Flexibase

36107902

Analogs

5732406
5732408

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-13-methyl-2-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene- (8S,9S,13S,14R,17S)-13-methyl-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.13	7.13	-4.36	2	2	0	40	314.469	2	↓ MOL2 SDF SMILES Flexibase

36107903

Analogs

5732406
5732408

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14R,17S)-13-methyl-2-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene- (8S,9R,13S,14R,17S)-13-methyl-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.13	7.19	-4.44	2	2	0	40	314.469	2	↓ MOL2 SDF SMILES Flexibase

36107904

Analogs

26178823

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-2-ethylsulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenan (8S,9S,13S,14R,17S)-2-ethylsulfa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.43	6.76	-5.76	2	2	0	40	332.509	2	↓ MOL2 SDF SMILES Flexibase

36107905

Analogs

26178823

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14R,17S)-2-ethylsulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenan (8S,9R,13S,14R,17S)-2-ethylsulfa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.43	6.82	-5.83	2	2	0	40	332.509	2	↓ MOL2 SDF SMILES Flexibase

36332322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14S,17S)-17-butyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3 (8S,9S,13S,14S,17S)-17-butyl-13-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.44	7.64	-4.37	2	2	0	40	328.496	3	↓ MOL2 SDF SMILES Flexibase

36332324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-17-butyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3 (8S,9S,13S,14R,17S)-17-butyl-13-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.44	7.59	-4.36	2	2	0	40	328.496	3	↓ MOL2 SDF SMILES Flexibase

36332326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14S,17S)-13-methyl-17-pentyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene- (8S,9S,13S,14S,17S)-13-methyl-17…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.95	8.42	-4.36	2	2	0	40	342.523	4	↓ MOL2 SDF SMILES Flexibase

36332328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-13-methyl-17-pentyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene- (8S,9S,13S,14R,17S)-13-methyl-17…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.95	8.37	-4.34	2	2	0	40	342.523	4	↓ MOL2 SDF SMILES Flexibase

36332330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cycl (8S,9S,13S,14S,17R)-17-[(4-tert-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.01	11.31	-4.85	2	2	0	40	418.621	3	↓ MOL2 SDF SMILES Flexibase

36332332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14S,17S)-13-methyl-17-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene- (8S,9S,13S,14S,17S)-13-methyl-17…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.94	6.87	-4.46	2	2	0	40	314.469	2	↓ MOL2 SDF SMILES Flexibase

36332334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-13-methyl-17-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene- (8S,9S,13S,14R,17S)-13-methyl-17…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.94	6.83	-4.41	2	2	0	40	314.469	2	↓ MOL2 SDF SMILES Flexibase

36332336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14S,17S)-17-heptyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene- (8S,9R,13S,14S,17S)-17-heptyl-13…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.96	10.01	-4.39	2	2	0	40	370.577	6	↓ MOL2 SDF SMILES Flexibase

36332338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14R,17S)-17-heptyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene- (8S,9R,13S,14R,17S)-17-heptyl-13…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.96	10.2	-4.31	2	2	0	40	370.577	6	↓ MOL2 SDF SMILES Flexibase

36332340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14S,17S)-17-heptyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene- (8S,9S,13S,14S,17S)-17-heptyl-13…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.96	9.98	-4.33	2	2	0	40	370.577	6	↓ MOL2 SDF SMILES Flexibase

36332342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-17-heptyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene- (8S,9S,13S,14R,17S)-17-heptyl-13…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.96	9.93	-4.32	2	2	0	40	370.577	6	↓ MOL2 SDF SMILES Flexibase

36332344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14S,17S)-17-hexyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3 (8S,9S,13S,14S,17S)-17-hexyl-13-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.45	9.2	-4.39	2	2	0	40	356.55	5	↓ MOL2 SDF SMILES Flexibase

36332346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-17-hexyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3 (8S,9S,13S,14R,17S)-17-hexyl-13-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.45	9.15	-4.38	2	2	0	40	356.55	5	↓ MOL2 SDF SMILES Flexibase

36332348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14S,17R)-17-[(4-methoxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclope (8S,9S,13S,14S,17R)-17-[(4-metho…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.36	8.29	-6.84	2	3	0	50	392.539	3	↓ MOL2 SDF SMILES Flexibase

36332350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14S,17S)-17-dodecyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (8S,9R,13S,14S,17S)-17-dodecyl-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.91	13.91	-4.18	2	2	0	40	440.712	11	↓ MOL2 SDF SMILES Flexibase

36332352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14R,17S)-17-dodecyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (8S,9R,13S,14R,17S)-17-dodecyl-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.91	14.1	-4.15	2	2	0	40	440.712	11	↓ MOL2 SDF SMILES Flexibase

36332355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14S,17S)-17-dodecyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (8S,9S,13S,14S,17S)-17-dodecyl-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.91	13.89	-4.28	2	2	0	40	440.712	11	↓ MOL2 SDF SMILES Flexibase

36332357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-17-dodecyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (8S,9S,13S,14R,17S)-17-dodecyl-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.91	13.84	-4.27	2	2	0	40	440.712	11	↓ MOL2 SDF SMILES Flexibase

36332359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14S,17S)-17-decyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3 (8S,9R,13S,14S,17S)-17-decyl-13-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.39	12.36	-4.31	2	2	0	40	412.658	9	↓ MOL2 SDF SMILES Flexibase

36332362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14R,17S)-17-decyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3 (8S,9R,13S,14R,17S)-17-decyl-13-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.39	12.54	-4.22	2	2	0	40	412.658	9	↓ MOL2 SDF SMILES Flexibase

36332364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14S,17S)-17-decyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3 (8S,9S,13S,14S,17S)-17-decyl-13-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.39	12.32	-4.33	2	2	0	40	412.658	9	↓ MOL2 SDF SMILES Flexibase

36332368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-17-decyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3 (8S,9S,13S,14R,17S)-17-decyl-13-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.39	12.28	-4.29	2	2	0	40	412.658	9	↓ MOL2 SDF SMILES Flexibase

36332371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14S,17S)-13-methyl-17-octyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3 (8S,9R,13S,14S,17S)-13-methyl-17…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.46	10.78	-4.36	2	2	0	40	384.604	7	↓ MOL2 SDF SMILES Flexibase

36332374

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Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14R,17S)-13-methyl-17-octyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3 (8S,9R,13S,14R,17S)-13-methyl-17…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.46	10.98	-4.27	2	2	0	40	384.604	7	↓ MOL2 SDF SMILES Flexibase

36332377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14S,17S)-13-methyl-17-octyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3 (8S,9S,13S,14S,17S)-13-methyl-17…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.46	10.76	-4.33	2	2	0	40	384.604	7	↓ MOL2 SDF SMILES Flexibase

36332381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14R,17S)-13-methyl-17-octyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3 (8S,9S,13S,14R,17S)-13-methyl-17…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.46	10.72	-4.33	2	2	0	40	384.604	7	↓ MOL2 SDF SMILES Flexibase

36338396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,13S,14S,17S)-17-[(4R)-4-ethyloctyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a] (8S,9R,13S,14S,17S)-17-[(4R)-4-e…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.92	11.8	-4.28	2	2	0	40	412.658	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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