2-Chloroacetamide

Introduction

CAS No. :	79-07-2	MDL No. :	MFCD00008027
Formula :	C2H4ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXIVSQZSERGHQP-UHFFFAOYSA-N
M.W :	93.51	Pubchem ID :	6580
Synonyms :	2-Chloroacetamide	Chemical Name :	2-Chloroacetamide

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	19.43
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.39
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	-0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.02
Solubility :	89.3 mg/ml ; 0.955 mol/l
Class :	Very soluble
Log S (Ali) :	0.09
Solubility :	116.0 mg/ml ; 1.24 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.4
Solubility :	37.2 mg/ml ; 0.398 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P273-P272-P270-P202-P201-P264-P280-P302+P352-P308+P313-P362+P364-P333+P313-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301-H317-H361-H402	Packing Group:	Ⅲ
GHS Pictogram:

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