4-Aminopicolinonitrile

Introduction

CAS No. :	98139-15-2	MDL No. :	MFCD07374351
Formula :	C6H5N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMKRESMCPMIWGU-UHFFFAOYSA-N
M.W :	119.12	Pubchem ID :	23131454
Synonyms :		Chemical Name :	4-Aminopicolinonitrile

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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	7.34 mg/ml ; 0.0616 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	9.55 mg/ml ; 0.0801 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 :	1.58

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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