Methyl thiophene-2-carboxylate

Introduction

CAS No. :	5380-42-7	MDL No. :	MFCD00016895
Formula :	C6H6O2S	Boiling Point :	No data available
Linear Structure Formula :	SC4H3(CO2CH3)	InChI Key :	PGBFYLVIMDQYMS-UHFFFAOYSA-N
M.W :	142.18	Pubchem ID :	79340
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.6
TPSA :	54.54 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) :	1.93
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	0.998 mg/ml ; 0.00702 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.361 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	2.73 mg/ml ; 0.0192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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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