425638-74-0|2-(2-Chloroquinazolin-4-yl)acetamide

Introduction

CAS No. :	425638-74-0	MDL No. :	MFCD16627975
Formula :	C10H8ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBENSHGDVIJNBK-UHFFFAOYSA-N
M.W :	221.64	Pubchem ID :	18770867
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.23
TPSA :	68.87 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.831 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.886 mg/ml ; 0.004 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0251 mg/ml ; 0.000113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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