4'-(Dibromomethyl)-[1,1'-biphenyl]-2-carbonitrile

Introduction

CAS No. :	209911-63-7	MDL No. :	MFCD20483591
Formula :	C14H9Br2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFOGXCVQPLGLLD-UHFFFAOYSA-N
M.W :	351.04	Pubchem ID :	11100227
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.3
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	4.72
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	4.89
Consensus Log Po/w :	4.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.38
Solubility :	0.00146 mg/ml ; 0.00000417 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00395 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.71
Solubility :	0.000068 mg/ml ; 0.000000194 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.5

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

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