Methyl 2-amino-4,5-dimethylthiophene-3-carboxylate

Introduction

CAS No. :	4651-93-8	MDL No. :	MFCD00461707
Formula :	C8H11NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZBOBUPJGXDOFT-UHFFFAOYSA-N
M.W :	185.24	Pubchem ID :	819623
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.93
TPSA :	80.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.379 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0326 mg/ml ; 0.000176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.28 mg/ml ; 0.00693 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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