3-Chlorobenzonitrile

Introduction

CAS No. :	766-84-7	MDL No. :	MFCD00001798
Formula :	C7H4ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBUOVKBZJOIOAE-UHFFFAOYSA-N
M.W :	137.57	Pubchem ID :	13015
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.17
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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.75 mg/ml ; 0.00545 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	2.06 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.117 mg/ml ; 0.000853 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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