4-Chloro-4'-methyl-1,1'-biphenyl

Introduction

CAS No. :	19482-11-2	MDL No. :	MFCD06201392
Formula :	C13H11Cl	Boiling Point :	-
Linear Structure Formula :	ClC6H4C6H4CH3	InChI Key :	XYOKCUNCQZYSPK-UHFFFAOYSA-N
M.W :	202.68	Pubchem ID :	2757677
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.85
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	4.68
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.00324 mg/ml ; 0.000016 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.00396 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000243 mg/ml ; 0.0000012 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.58

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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