N-(4-((3-Bromophenyl)amino)quinazolin-6-yl)acrylamide

Introduction

CAS No. :	194423-15-9	MDL No. :	MFCD02179207
Formula :	C17H13BrN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTUBKQUPEREOGA-UHFFFAOYSA-N
M.W :	369.22	Pubchem ID :	4708
Synonyms :		Chemical Name :	N-(4-((3-Bromophenyl)amino)quinazolin-6-yl)acrylamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	95.43
TPSA :	66.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00654 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00394 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.14
Solubility :	0.0000266 mg/ml ; 0.0000000721 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.6

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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