2-Aminothiophene-3-carbonitrile

Introduction

CAS No. :	4651-82-5	MDL No. :	MFCD00706298
Formula :	C5H4N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XVGHZFWFGXDIOU-UHFFFAOYSA-N
M.W :	124.16	Pubchem ID :	736607
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.44
TPSA :	78.05 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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.16 mg/ml ; 0.00933 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.212 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	5.56 mg/ml ; 0.0448 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-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501	UN#:
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:
GHS Pictogram:

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