2-Aminofuran-3-carbonitrile

Introduction

CAS No. :	139370-56-2	MDL No. :	MFCD09834958
Formula :	C5H4N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WCFLBCQUEZKJJD-UHFFFAOYSA-N
M.W :	108.10	Pubchem ID :	22719613
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.83
TPSA :	62.95 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	0.56
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) :	-1.55
Solubility :	3.07 mg/ml ; 0.0284 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	1.65 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	5.78 mg/ml ; 0.0535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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