(E)-4-(6-Methoxy-2-(3-nitrostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid

Introduction

CAS No. :	1237744-13-6	MDL No. :	MFCD22666391
Formula :	C24H17N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNLVJIICVWDSNI-LFYBBSHMSA-N
M.W :	443.41	Pubchem ID :	46861929
Synonyms :		Chemical Name :	(E)-4-(6-Methoxy-2-(3-nitrostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.04
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	124.98
TPSA :	127.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	2.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.11
Solubility :	0.00348 mg/ml ; 0.00000784 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.21
Solubility :	0.000275 mg/ml ; 0.000000619 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.3
Solubility :	0.000224 mg/ml ; 0.000000505 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.31

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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