3-(Methylsulfonyl)-2-oxoimidazolidine-1-carbonyl chloride

Introduction

CAS No. :	41762-76-9	MDL No. :	MFCD00272360
Formula :	C5H7ClN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWTPALHHEULAPI-UHFFFAOYSA-N
M.W :	226.64	Pubchem ID :	3016299
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.6
TPSA :	83.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-1.16
Log Po/w (SILICOS-IT) :	-1.09
Consensus Log Po/w :	-0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	19.6 mg/ml ; 0.0865 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	13.8 mg/ml ; 0.0611 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.16
Solubility :	158.0 mg/ml ; 0.697 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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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