N-(5-Bromo-2-methylphenyl)-3-cyanobenzamide

Introduction

CAS No. :	1157457-17-4	MDL No. :	MFCD12719083
Formula :	C15H11BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VPXLEUZUEFZJTF-UHFFFAOYSA-N
M.W :	315.16	Pubchem ID :	43805966
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.04
TPSA :	52.89 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0163 mg/ml ; 0.0000516 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.32
Solubility :	0.0149 mg/ml ; 0.0000473 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000189 mg/ml ; 0.0000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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

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