4-Bromo-2,2-diphenylbutyronitrile

Introduction

CAS No. :	39186-58-8	MDL No. :	MFCD00001845
Formula :	C16H14BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGYSFJHVFHNOEI-UHFFFAOYSA-N
M.W :	300.19	Pubchem ID :	96575
Synonyms :		Chemical Name :	4-Bromo-2,2-diphenylbutyronitrile

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.82
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	4.13
Log Po/w (SILICOS-IT) :	4.68
Consensus Log Po/w :	4.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.00784 mg/ml ; 0.0000261 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.0114 mg/ml ; 0.0000381 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.7
Solubility :	0.00006 mg/ml ; 0.0000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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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