18494-87-6 Benzothiophene-3-sulfonyl chloride

Introduction

CAS No. :	18494-87-6	MDL No. :	MFCD02681897
Formula :	C8H5ClO2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYYRQMZTUXFUTC-UHFFFAOYSA-N
M.W :	232.71	Pubchem ID :	2776340
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.91
TPSA :	70.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.047 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0124 mg/ml ; 0.0000531 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0299 mg/ml ; 0.000129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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