2-(2,6-Dichlorophenyl)acetonitrile

Introduction

CAS No. :	3215-64-3	MDL No. :	MFCD00001901
Formula :	C8H5Cl2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AOEJUUCUKRUCEF-UHFFFAOYSA-N
M.W :	186.04	Pubchem ID :	76678
Synonyms :		Chemical Name :	2-(2,6-Dichlorophenyl)acetonitrile

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.98
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.212 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.365 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0141 mg/ml ; 0.0000757 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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