3-(Aminomethyl)-4,6-dimethylpyridin-2(1H)-one

Introduction

CAS No. :	771579-27-2	MDL No. :	MFCD06213260
Formula :	C8H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCJPGNCABBDNJU-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	7063844
Synonyms :		Chemical Name :	3-(Aminomethyl)-4,6-dimethylpyridin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.67
TPSA :	58.88 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	13.1 mg/ml ; 0.0862 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	30.8 mg/ml ; 0.202 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.28 mg/ml ; 0.00184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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