2-Bromo-4'-chloro-1,1'-biphenyl

Introduction

CAS No. :	179526-95-5	MDL No. :	MFCD18072809
Formula :	C12H8BrCl	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WSHZWUXRWQVZQP-UHFFFAOYSA-N
M.W :	267.55	Pubchem ID :	12939405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.59
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	5.22
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	5.08
Log Po/w (SILICOS-IT) :	4.84
Consensus Log Po/w :	4.56

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00118 mg/ml ; 0.00000441 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00288 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000111 mg/ml ; 0.000000414 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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