22524-35-2 3-Hydroxythietane 1,1-dioxide

Introduction

CAS No. :	22524-35-2	MDL No. :	MFCD22741759
Formula :	C3H6O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CIUZABLJPXPIFC-UHFFFAOYSA-N
M.W :	122.14	Pubchem ID :	265635
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	24.55
TPSA :	62.75 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) :	-7.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.07
Log Po/w (XLOGP3) :	-1.24
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	-1.35
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	-0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.18
Solubility :	187.0 mg/ml ; 1.53 mol/l
Class :	Highly soluble
Log S (Ali) :	0.42
Solubility :	320.0 mg/ml ; 2.62 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.22
Solubility :	201.0 mg/ml ; 1.65 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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