2-Chloro-N-(hydroxymethyl)acetamide

Introduction

CAS No. :	2832-19-1	MDL No. :	MFCD00021961
Formula :	C3H6ClNO2	Boiling Point :	-
Linear Structure Formula :	ClCH2CONHCH2OH	InChI Key :	TXNSZCSYBXHETP-UHFFFAOYSA-N
M.W :	123.54	Pubchem ID :	62466
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.49
TPSA :	49.33 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	-0.71
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	-0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.14
Solubility :	88.8 mg/ml ; 0.719 mol/l
Class :	Very soluble
Log S (Ali) :	-0.15
Solubility :	87.2 mg/ml ; 0.706 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	25.5 mg/ml ; 0.206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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