(E)-3-Benzyl-2-(2-(pyridin-3-yl)vinyl)quinazolin-4(3H)-one

Introduction

CAS No. :	1290541-46-6	MDL No. :
Formula :	C22H17N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEKDQXSPTHHANP-OUKQBFOZSA-N
M.W :	339.39	Pubchem ID :	5738263
Synonyms :		Chemical Name :	(E)-3-Benzyl-2-(2-(pyridin-3-yl)vinyl)quinazolin-4(3H)-one

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.92
TPSA :	47.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.0124 mg/ml ; 0.0000367 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.06
Solubility :	0.0294 mg/ml ; 0.0000867 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.53
Solubility :	0.00000995 mg/ml ; 0.0000000293 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

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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