3-Aminotetrahydrothiophene 1,1-dioxide hydrochloride

Introduction

CAS No. :	51642-03-6	MDL No. :	MFCD00456584
Formula :	C4H10ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGZQMSFXPSKBDY-UHFFFAOYSA-N
M.W :	171.65	Pubchem ID :	2795201
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.86
TPSA :	68.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	-0.16
Consensus Log Po/w :	0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.69
Solubility :	35.0 mg/ml ; 0.204 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	39.5 mg/ml ; 0.23 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.29
Solubility :	87.4 mg/ml ; 0.509 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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

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