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)	-0.58	3.49	-22.11	4	5	0	83	167.197	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	3.08	-52.15	3	5	-1	80	166.189	0	↓ MOL2 SDF SMILES Flexibase

Note Type	Comments	Provided By
MP	358 - 360	Enamine Building Blocks
MP	358...360	Enamine Building Blocks
ALOGPS_SOLUBILITY	8.34e-01 g/l	DrugBank-approved
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	97%	APIChem
Mp [°C]	>360	Acros Organics
Melting_Point	>360?	Alfa-Aesar
Melting_Point	>360°	Alfa-Aesar
Therapy	antineoplastic, purine antimetabolite	SMDC Iconix
PUBCHEM_PATENT_ID	EP0521463A2; EP0521463A3; EP0719274A1; US3935184; US5514798; US5631259; US5686629; US5798340; US5886179; WO1995007919A1; WO1997024361A1	IBM Patent Data
H phrase	H301: Toxic if swallowed	Acros Organics
H phrase	H301: Toxic if swallowed; H341: Suspected of causing genetic defects	Acros Organics
Target	Others	Selleck Chemicals
P phrase	P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician	Acros Organics
P phrase	P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P264: Wash face, hands and any exposed skin thoroughly after handling; P281: Use personal protective equipment as required	Acros Organics
R phrase	R25: Toxic if swallowed.	Acros Organics
R phrase	R25: Toxic if swallowed.; R68: Possible risks of irreversible effects.	Acros Organics
S phrase	S28A: After contact with skin, wash immediately with plenty of water.	Acros Organics
S phrase	S28A: After contact with skin, wash immediately with plenty of water.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).	Acros Organics
Hazard	T: Toxic	Acros Organics

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	10000	0.64	Functional ≤ 10μM
Z80064-3-O	CCRF-CEM (T-cell Leukemia) (cluster #3 Of 9), Other	Other	870	0.77	Functional ≤ 10μM
Z80156-9-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other	Other	3897	0.69	Functional ≤ 10μM
Z80166-12-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other	Other	1240	0.75	Functional ≤ 10μM
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	3900	0.69	Functional ≤ 10μM
Z80362-8-O	P388 (Lymphoma Cells) (cluster #8 Of 8), Other	Other	300	0.83	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	2820	0.71	Functional ≤ 10μM
Z80874-7-O	CEM (T-cell Leukemia) (cluster #7 Of 7), Other	Other	2980	0.70	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	2820	0.71	Functional ≤ 10μM
Z80064	Z80064	CCRF-CEM (T-cell Leukemia)	870.1	0.77	Functional ≤ 10μM
Z80874	Z80874	CEM (T-cell Leukemia)	2980	0.70	Functional ≤ 10μM
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	3897	0.69	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	1240	0.75	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	1540	0.74	Functional ≤ 10μM
Z80362	Z80362	P388 (Lymphoma Cells)	300	0.83	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.64	Functional ≤ 10μM

No pre-computed analogs available. Try a structural similarity search.