2-(Methoxycarbonyl)thiophene-3-carboxylic acid

Introduction

CAS No. :	115777-72-5	MDL No. :	MFCD20640613
Formula :	C7H6O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLKOQFSMGITOGW-UHFFFAOYSA-N
M.W :	186.19	Pubchem ID :	13899777
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.56
TPSA :	91.84 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.16 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-2.85
Solubility :	0.263 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	14.2 mg/ml ; 0.0762 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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

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