Benzenesulfonic thioanhydride

Introduction

CAS No. :	4388-22-1	MDL No. :	MFCD00094733
Formula :	C12H10O4S3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YQUSJUJNDKUWAM-UHFFFAOYSA-N
M.W :	314.40	Pubchem ID :	257516
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.94
TPSA :	110.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	4.66
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0609 mg/ml ; 0.000194 mol/l
Class :	Soluble
Log S (Ali) :	-4.7
Solubility :	0.00625 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.86
Solubility :	0.00437 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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