4-Ethyl-N-(7-methoxy-4-((3-vinylphenyl)amino)quinazolin-6-yl)piperazine-1-carboxamide

Introduction

CAS No. :	2109805-51-6	MDL No. :	N/A
Formula :	C24H28N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPLQWEKAWIRWDR-UHFFFAOYSA-N
M.W :	432.52	Pubchem ID :	132585186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	135.91
TPSA :	82.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.24
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.0112 mg/ml ; 0.0000259 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00486 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.94
Solubility :	0.0000499 mg/ml ; 0.000000115 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.49

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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