3-(2-Methoxyphenyl)thiophene-2-carboxylic acid

Introduction

CAS No. :	666841-74-3	MDL No. :	MFCD11183138
Formula :	C12H10O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QBWDBOONGOMYNQ-UHFFFAOYSA-N
M.W :	234.27	Pubchem ID :	43145235
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.21
TPSA :	74.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.069 mg/ml ; 0.000294 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.0118 mg/ml ; 0.0000505 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0476 mg/ml ; 0.000203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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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