6-Aminopicolinonitrile

Introduction

CAS No. :	370556-44-8	MDL No. :	MFCD11044252
Formula :	C6H5N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KSQSBNSABUZDMI-UHFFFAOYSA-N
M.W :	119.12	Pubchem ID :	564298
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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	4.48 mg/ml ; 0.0376 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	4.24 mg/ml ; 0.0356 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 :	1.63

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P362-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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