4651-81-4|Methyl 2-aminothiophene-3-carboxylate

Introduction

CAS No. :	4651-81-4	MDL No. :	MFCD00159547
Formula :	C6H7NO2S	Boiling Point :	No data available
Linear Structure Formula :	NH2C4SH2COOCH3	InChI Key :	DGGJQLCAYQCPDD-UHFFFAOYSA-N
M.W :	157.19	Pubchem ID :	78381
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.0
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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.25 mg/ml ; 0.00797 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.17 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	6.71 mg/ml ; 0.0427 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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