Methyl 2-methylthiophene-3-carboxylate

Introduction

CAS No. :	53562-51-9	MDL No. :	MFCD12026360
Formula :	C7H8O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CCNDEWOBDKZGAD-UHFFFAOYSA-N
M.W :	156.20	Pubchem ID :	13133923
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.56
TPSA :	54.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	0.945 mg/ml ; 0.00605 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.369 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.2 mg/ml ; 0.00766 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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