3,4-Dimethylthiophene-2-carboxylic acid

Introduction

CAS No. :	89639-74-7	MDL No. :	MFCD14706135
Formula :	C7H8O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPZBMBIIOOKZMB-UHFFFAOYSA-N
M.W :	156.20	Pubchem ID :	19961023
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.21
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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.503 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.0985 mg/ml ; 0.000631 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.48 mg/ml ; 0.0158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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