3-Amino-1-(2-methoxyethyl)pyridin-2(1H)-one

Introduction

CAS No. :	1249057-53-1	MDL No. :	MFCD16679760
Formula :	C8H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXYHIBLKUIMAOT-UHFFFAOYSA-N
M.W :	168.19	Pubchem ID :	62102773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.07
TPSA :	57.25 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	20.7 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	51.4 mg/ml ; 0.306 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	3.53 mg/ml ; 0.021 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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