2-Amino-3-cyanopyridine

Introduction

CAS No. :	24517-64-4	MDL No. :	MFCD00128867
Formula :	C6H5N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YYXDQRRDNPRJFL-UHFFFAOYSA-N
M.W :	119.12	Pubchem ID :	818259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.36
TPSA :	62.7 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	3.3 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	2.56 mg/ml ; 0.0215 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	2.37 mg/ml ; 0.0199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P280-P305+P351+P338-P233	UN#:
Hazard Statements:	H302-H315-H317-H319-H332-H335	Packing Group:
GHS Pictogram:

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