2-Chloro-9-methyl-7H-purin-8(9H)-one

Introduction

CAS No. :	1273315-11-9	MDL No. :	MFCD24567184
Formula :	C6H5ClN4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZZUVVSFIAPUPAF-UHFFFAOYSA-N
M.W :	184.58	Pubchem ID :	82406358
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.42
TPSA :	63.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	0.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.35 mg/ml ; 0.0182 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	11.2 mg/ml ; 0.0605 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.03 mg/ml ; 0.0056 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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