Tetrahydrothiophene-2-carboxylic acid

Introduction

CAS No. :	19418-11-2	MDL No. :	MFCD11520782
Formula :	C5H8O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MZOYMQRKTJRHGJ-UHFFFAOYSA-N
M.W :	132.18	Pubchem ID :	443066
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.4
TPSA :	62.6 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	8.02 mg/ml ; 0.0606 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	1.69 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.21
Solubility :	81.9 mg/ml ; 0.619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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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