126-33-0 Tetrahydrothiophene 1,1-dioxide

Introduction

CAS No. :	126-33-0	MDL No. :	MFCD00005484
Formula :	C4H8O2S	Boiling Point :	-
Linear Structure Formula :	(CH2)4SO2	InChI Key :	HXJUTPCZVOIRIF-UHFFFAOYSA-N
M.W :	120.17	Pubchem ID :	31347
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.19
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.1
Solubility :	95.5 mg/ml ; 0.794 mol/l
Class :	Very soluble
Log S (Ali) :	0.35
Solubility :	272.0 mg/ml ; 2.26 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.86
Solubility :	16.4 mg/ml ; 0.136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P210-P260-P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338-P308+P313-P332+P313-P337+P313-P370+P378-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H302-H315-H319-H361-H373	Packing Group:	N/A
GHS Pictogram:

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