Methyl 4-amino-2-methylthiophene-3-carboxylate

Introduction

CAS No. :	114943-05-4	MDL No. :	MFCD01570124
Formula :	C7H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGXXITACOCKKFJ-UHFFFAOYSA-N
M.W :	171.22	Pubchem ID :	12710776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.97
TPSA :	80.56 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.09 mg/ml ; 0.00637 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.157 mg/ml ; 0.000916 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.93 mg/ml ; 0.0171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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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