2-Chloro-N-(4-chloro-3-(N,N-dimethylsulfamoyl)phenyl)acetamide

Introduction

CAS No. :	568544-03-6	MDL No. :	MFCD03965279
Formula :	C10H12Cl2N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YEHYODCKTNLFQU-UHFFFAOYSA-N
M.W :	311.18	Pubchem ID :	3860347
Synonyms :		Chemical Name :	2-Chloro-N-(4-chloro-3-(N,N-dimethylsulfamoyl)phenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.36
TPSA :	74.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.464 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.31 mg/ml ; 0.000997 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0274 mg/ml ; 0.0000881 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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