Benzo[d]thiazole-6-sulfonyl chloride

Introduction

CAS No. :	181124-40-3	MDL No. :	MFCD03086100
Formula :	C7H4ClNO2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XQOLJTWXFUSVOR-UHFFFAOYSA-N
M.W :	233.70	Pubchem ID :	2795170
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.7
TPSA :	83.65 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.226 mg/ml ; 0.000968 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.09 mg/ml ; 0.000385 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0709 mg/ml ; 0.000303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
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