6-(Chloromethyl)nicotinonitrile

Introduction

CAS No. :	83640-36-2	MDL No. :	MFCD13189085
Formula :	C7H5ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JWMUINMLGIWUHB-UHFFFAOYSA-N
M.W :	152.58	Pubchem ID :	14980535
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.71
TPSA :	36.68 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.45 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	6.67 mg/ml ; 0.0437 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.117 mg/ml ; 0.000767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501	UN#:	3261
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

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