4-Aminonicotinonitrile

Introduction

CAS No. :	15827-84-6	MDL No. :	MFCD04035595
Formula :	C6H5N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LCUHGVFLYAQKDO-UHFFFAOYSA-N
M.W :	119.12	Pubchem ID :	577016
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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	5.73 mg/ml ; 0.0481 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	6.36 mg/ml ; 0.0534 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 :	1.41

Signal Word:	Danger	Class:	8
Precautionary Statements:	P270-P304+P340+P312-P362-P332+P313-P261-P271-P280-P264-P301+P312+P330-P305+P351+P338+P310-P501-P302+P352	UN#:	3259
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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