38695-60-2 2-(Methylsulfonyl)thiophene

Introduction

CAS No. :	38695-60-2	MDL No. :	MFCD00052826
Formula :	C5H6O2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	162.23	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.41
TPSA :	70.76 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	6.02 mg/ml ; 0.0371 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	6.01 mg/ml ; 0.037 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	1.75 mg/ml ; 0.0108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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

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