2-Aminothiophene-3-carboxamide

Introduction

CAS No. :	14080-51-4	MDL No. :	MFCD00706455
Formula :	C5H6N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHZIZZOTISTHCT-UHFFFAOYSA-N
M.W :	142.18	Pubchem ID :	699495
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.82
TPSA :	97.35 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	4.55 mg/ml ; 0.032 mol/l
Class :	Very soluble
Log S (Ali) :	-2.3
Solubility :	0.711 mg/ml ; 0.005 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	19.1 mg/ml ; 0.134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P280-P301+P310-P302+P352-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H317-H319	Packing Group:	Ⅲ
GHS Pictogram:

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