7-Chloro-2-methylquinazolin-4(1H)-one

Introduction

CAS No. :	7012-88-6	MDL No. :	MFCD11048436
Formula :	C9H7ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSXQJNOGRWBTBQ-UHFFFAOYSA-N
M.W :	194.62	Pubchem ID :	135462579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.34
TPSA :	45.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.346 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.812 mg/ml ; 0.00417 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0111 mg/ml ; 0.0000573 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P280	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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