3-Methylthiophene-2-carboxylic acid

Introduction

CAS No. :	23806-24-8	MDL No. :	MFCD00005438
Formula :	C6H6O2S	Boiling Point :	-
Linear Structure Formula :	HOOCC4H2S(CH3)	InChI Key :	IFLKEBSJTZGCJG-UHFFFAOYSA-N
M.W :	142.18	Pubchem ID :	90269
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.24
TPSA :	65.54 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	0.858 mg/ml ; 0.00603 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.212 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	5.63 mg/ml ; 0.0396 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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

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