2-Amino-4-methylnicotinonitrile

Introduction

CAS No. :	71493-76-0	MDL No. :	MFCD09030794
Formula :	C7H7N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHFXOUQUTBGLJY-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	10396887
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.32
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	1.98 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.18 mg/ml ; 0.00889 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.05 mg/ml ; 0.00785 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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