2-Chloro-9-methyl-3H-purin-6(9H)-one

Introduction

CAS No. :	36323-92-9	MDL No. :	MFCD28145110
Formula :	C6H5ClN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFDFINQSCGJTCD-UHFFFAOYSA-N
M.W :	184.58	Pubchem ID :	135554428
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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.62
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.51 mg/ml ; 0.00817 mol/l
Class :	Soluble
Log S (Ali) :	-1.79
Solubility :	3.0 mg/ml ; 0.0163 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 :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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