4,4'-Bis(chloromethyl)-1,1-biphenyl

Introduction

CAS No. :	1667-10-3	MDL No. :	MFCD00674019
Formula :	C14H12Cl2	Boiling Point :	No data available
Linear Structure Formula :	ClCH2C6H4C6H4CH2Cl	InChI Key :	INZDTEICWPZYJM-UHFFFAOYSA-N
M.W :	251.15	Pubchem ID :	74275
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.4
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) :	-4.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	5.14
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	4.92
Log Po/w (SILICOS-IT) :	5.49
Consensus Log Po/w :	4.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.99
Solubility :	0.00256 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.00327 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.96
Solubility :	0.0000275 mg/ml ; 0.000000109 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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