2-Chloro-N-(methylsulfonyl)acetamide

Introduction

CAS No. :	202658-88-6	MDL No. :	MFCD20637131
Formula :	C3H6ClNO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BKLFBPWLPOUGTM-UHFFFAOYSA-N
M.W :	171.60	Pubchem ID :	23596666
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.3
TPSA :	71.62 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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.1
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	-0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	50.0 mg/ml ; 0.291 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	28.8 mg/ml ; 0.168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	10.6 mg/ml ; 0.0618 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P312-P303+P361+P353-P304+P340-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314-H319	Packing Group:	Ⅲ
GHS Pictogram:

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