6-Amino-4-methylnicotinonitrile

Introduction

CAS No. :	179555-10-3	MDL No. :	MFCD09839255
Formula :	C7H7N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOQVCAIIMZEFGA-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	9964103
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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	4.4 mg/ml ; 0.033 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	4.41 mg/ml ; 0.0331 mol/l
Class :	Very 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 :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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