4-Chloro-7-methoxyquinazolin-6-yl acetate

Introduction

CAS No. :	230955-75-6	MDL No. :	MFCD08460968
Formula :	C11H9ClN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VWBHHSJRPOSFGG-UHFFFAOYSA-N
M.W :	252.65	Pubchem ID :	22022160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.54
TPSA :	61.31 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.229 mg/ml ; 0.000907 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.182 mg/ml ; 0.00072 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0178 mg/ml ; 0.0000703 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

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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