2,2-Bis(4-chlorophenyl)acetonitrile

Introduction

CAS No. :	20968-04-1	MDL No. :	MFCD19303617
Formula :	C14H9Cl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOWHYJUXPOOLJN-UHFFFAOYSA-N
M.W :	262.13	Pubchem ID :	8806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	70.47
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) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	4.67
Log Po/w (WLOGP) :	4.65
Log Po/w (MLOGP) :	4.3
Log Po/w (SILICOS-IT) :	4.81
Consensus Log Po/w :	4.22

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 :	0.00418 mg/ml ; 0.0000159 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.00332 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.28
Solubility :	0.000137 mg/ml ; 0.000000521 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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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