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)	3.25	7.07	-7.05	1	2	0	37	288.431	0	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.99	5.16	-4.08	2	2	0	40	288.431	0	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Mp [°C]	153 - 157	Acros Organics
MP	154	TCI
ALOGPS_SOLUBILITY	3.33e-02 g/l	DrugBank-approved
UniProt Database Links	3BHD_COMTE; 3O1D1_MYCTU; 5BPOR_DIGLA; 5HT2B_HUMAN; A1AT6_MOUSE; ADIPO_BOVIN; ADIPO_HUMAN; ADIPO_MOUSE; ADTRP_MESAU; AK1C3_HUMAN; AK1C3_PONAB; AK1D1_HUMAN; AK1D1_MOUSE; AK1D1_RABIT; AK1D1_RAT; ALD1_MOUSE; AOXA_MOUSE; AOXC_MOUSE; AOXD_MOUSE; CH25H_RAT; CHD7	ChEBI
mechanism	Activity in many tissues appears to depend on reduction to dihydrotestosterone which binds to cytosolic receptor proteins	IBScreen Bioactives
mechanism	Androgen	IBScreen Bioactives
Therapy	androgen, antineoplastic	SMDC Pharmakon
mechanism	Androgen	IBScreen Bioactives
biological_source	Constit. of human urine	ZereneX Building Blocks
Patent Database Links	EP0792642; EP0997457; EP1438962; EP1510213; EP1527772; EP1530965; EP1543722; EP1604651; EP1621199; EP1634583; EP1661557; EP1666040; EP1666044; EP1674399; EP1698329; EP1731142; EP1741433; EP1743646; EP1752155; EP1754712; EP1769785; EP1772141; EP1790343; EP	ChEBI
mechanism	Exogenous administration inhibits endogenous release via feedback inhibition of pituitary ICSH	IBScreen Bioactives
mechanism	FSH antagonist.	IBScreen Bioactives
mechanism	Gonadotropin antagonist	IBScreen Bioactives
H phrase	H302: Harmful if swallowed; H360FD: May damage fertility. May damage the unborn child; H351: Suspected of causing cancer; H362: May cause harm to breast-fed children; H400: Very toxic to aquatic life	Acros Organics
H phrase	H350: May cause cancer	Acros Organics
mechanism	High dose: spermatogenesis inhibitor	IBScreen Bioactives
mechanism	ICSH antagonist	IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101473; NCC_CONTROLLED_SUBSTANCE : DEA SCHEDULE 3	NIH Clinical Collection via PubChem
P phrase	P201: Obtain special instructions before use	Acros Organics
P phrase	P260: Do not breathe dust/fume/gas/mist/vapors/spray; P273: Avoid release to the environment; P281: Use personal protective equipment as required; P308 + P313: IF exposed or concerned: Get medical advice/attention; P330: Rinse mouth	Acros Organics
R phrase	R45: May cause cancer.	Acros Organics
R phrase	R60: May impair fertility.; R61: May cause harm to the unborn child.; R22: Harmful if swallowed.; R40: Limited evidence of a carcinogenic effect.; R50: Very toxic to aquatic organisms.	Acros Organics
Reactome Database Links	REACT_13670; REACT_13740; REACT_22210; REACT_9948; REACT_9963	ChEBI
S phrase	S53: Avoid exposure - obtain special instructions before use.	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101473	NIH Clinical Collection via PubChem
Hazard	T: Toxic	Acros Organics
Hazard	T: Toxic; N: Dangerous for the environment	Acros Organics
mechanism	The steroid receptor complex is transported to the nucleus where it initiates transcription events and cellular changes related to androgen action	IBScreen Bioactives
PUBCHEM_PATENT_ID	US4150126	IBM Patent Data
PUBCHEM_PATENT_ID	US5622944	IBM Patent Data
biological_use	Used in the treatment of male hypogonadism (transdermal administration)	IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	5	0.55	Binding ≤ 10μM
CP19A-2-E	Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.38	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.38	Binding ≤ 10μM
SGMR1-2-E	Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic	Eukaryotes	1200	0.39	Binding ≤ 10μM
SHBG-1-E	Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	14	0.52	Binding ≤ 10μM
ANDR-2-E	Androgen Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	3	0.57	Functional ≤ 10μM
CP3A4-3-E	Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic	Eukaryotes	10000	0.33	ADME/T ≤ 10μM
ERG2-1-F	C-8 Sterol Isomerase (cluster #1 Of 2), Fungal	Fungi	7760	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_RAT	P15207	Androgen Receptor, Rat	1.4	0.59	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	2.7	0.57	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	600	0.41	Binding ≤ 1μM
SHBG_HUMAN	P04278	Testis-specific Androgen-binding Protein, Human	14	0.52	Binding ≤ 1μM
ANDR_RAT	P15207	Androgen Receptor, Rat	1.4	0.59	Binding ≤ 10μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	2.7	0.57	Binding ≤ 10μM
ERG2_YEAST	P32352	C-8 Sterol Isomerase, Yeast	7760	0.34	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	600	0.41	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1200	0.39	Binding ≤ 10μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	1900	0.38	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	1900	0.38	Binding ≤ 10μM
SHBG_HUMAN	P04278	Testis-specific Androgen-binding Protein, Human	14	0.52	Binding ≤ 10μM
ANDR_RAT	P15207	Androgen Receptor, Rat	3.2	0.57	Functional ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	10000	0.33	ADME/T ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Androgen biosynthesis	Oryza sativa Xenopus tropicalis Drosophila melanogaster Danio rerio Taeniopygia guttata Schizosaccharomyces pombe Canis familiaris Plasmodium falciparum Saccharomyces cerevisiae Gallus gallus Bos taurus Sus scrofa Dictyostelium discoideum Rattus norvegicus Homo sapiens Caenorhabditis elegans Mus musculus Arabidopsis thaliana
Estrogen biosynthesis	Mus musculus Bos taurus Xenopus tropicalis Rattus norvegicus Canis familiaris Sus scrofa Gallus gallus Taeniopygia guttata Danio rerio Homo sapiens
Miscellaneous substrates	Sus scrofa Oryza sativa Caenorhabditis elegans Danio rerio Bos taurus Xenopus tropicalis Homo sapiens Gallus gallus Taeniopygia guttata Rattus norvegicus Mus musculus Canis familiaris Arabidopsis thaliana
Xenobiotics	Mus musculus Arabidopsis thaliana Danio rerio Gallus gallus Sus scrofa Canis familiaris Caenorhabditis elegans Oryza sativa Xenopus tropicalis Rattus norvegicus Homo sapiens Taeniopygia guttata Bos taurus

Reactome Annotations from Targets (via Uniprot)

Description	Species
Aflatoxin activation and detoxification	Homo sapiens (CP3A4_HUMAN)
Endogenous sterols	Homo sapiens (CP19A_HUMAN)
Estrogen biosynthesis	Homo sapiens (CP19A_HUMAN)
Nuclear Receptor transcription pathway	Homo sapiens (ANDR_HUMAN) Rattus norvegicus (ANDR_RAT)
Xenobiotics	Homo sapiens (CP3A4_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

Synonyms (216)
Vendors (21)
Annotations (35)
Representations (2)
Notes (31)
Targets (14)
Clustered (9)
Reactome (5)
Rings (0)
Analogs (10)