3-(Bromomethyl)-2-methyl-1,1'-biphenyl

Introduction

CAS No. :	116175-22-5	MDL No. :	MFCD29923197
Formula :	C14H13Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTCWKKQFHHVEPP-UHFFFAOYSA-N
M.W :	261.16	Pubchem ID :	14718808
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.68
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	4.79
Log Po/w (SILICOS-IT) :	5.04
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.0048 mg/ml ; 0.0000184 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.19
Solubility :	0.0169 mg/ml ; 0.0000646 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.56
Solubility :	0.0000718 mg/ml ; 0.000000275 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H302-H335-H314	Packing Group:	Ⅱ
GHS Pictogram:

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