3-Chloro-4-(cyanomethyl)benzonitrile

Introduction

CAS No. :	1261672-27-8	MDL No. :	MFCD18392504
Formula :	C9H5ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLUHPMARIFIJPW-UHFFFAOYSA-N
M.W :	176.60	Pubchem ID :	112692804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.69
TPSA :	47.58 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.431 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.272 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.0457 mg/ml ; 0.000259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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