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

Introduction

CAS No. :	114772-54-2	MDL No. :	MFCD00671503
Formula :	C14H10BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFFIEVAMVPCZNA-UHFFFAOYSA-N
M.W :	272.14	Pubchem ID :	1501912
Synonyms :		Chemical Name :	4'-(Bromomethyl)-[1,1'-biphenyl]-2-carbonitrile

Physicochemical Properties

Num. heavy atoms :	16
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 :	69.43
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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	3.64
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	3.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0118 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.03
Solubility :	0.0257 mg/ml ; 0.0000944 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.26
Solubility :	0.000151 mg/ml ; 0.000000553 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

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