4-Chlorobutyronitrile

Introduction

CAS No. :	628-20-6	MDL No. :	MFCD00001972
Formula :	C4H6ClN	Boiling Point :	-
Linear Structure Formula :	Cl(CH2)3CN	InChI Key :	ZFCFBWSVQWGOJJ-UHFFFAOYSA-N
M.W :	103.55	Pubchem ID :	12336
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.89
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	20.5 mg/ml ; 0.198 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	24.2 mg/ml ; 0.233 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	1.96 mg/ml ; 0.0189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	3276
Hazard Statements:	H227-H301	Packing Group:	Ⅲ
GHS Pictogram:

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