3-Hydroxythiophene-2-carboxylic acid

Introduction

CAS No. :	5118-07-0	MDL No. :	MFCD09414719
Formula :	C5H4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RVDUJCGAAPQDBO-UHFFFAOYSA-N
M.W :	144.15	Pubchem ID :	54715543
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.3
TPSA :	85.77 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.08 mg/ml ; 0.00751 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.121 mg/ml ; 0.000841 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	52.1 mg/ml ; 0.361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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