4-Methoxythiophene-3-carboxylic acid

Introduction

CAS No. :	71050-40-3	MDL No. :	MFCD00067997
Formula :	C6H6O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEYPLCJVNVJJQK-UHFFFAOYSA-N
M.W :	158.18	Pubchem ID :	2778379
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.77
TPSA :	74.77 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.8 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (Ali) :	-2.26
Solubility :	0.864 mg/ml ; 0.00546 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	11.1 mg/ml ; 0.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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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