160982-11-6|3-(2-Bromoacetyl)-5-chlorothiophene-2-sulfonamide

Introduction

CAS No. :	160982-11-6	MDL No. :	MFCD09033310
Formula :	C6H5BrClNO3S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OZESFFKYLOCAOV-UHFFFAOYSA-N
M.W :	318.60	Pubchem ID :	9808822
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.39
TPSA :	113.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.64
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.251 mg/ml ; 0.000787 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0353 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.294 mg/ml ; 0.000923 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.04

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine