4-Methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile

Introduction

CAS No. :	21642-98-8	MDL No. :	MFCD00975442
Formula :	C7H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWGIDWPSRDMIQN-UHFFFAOYSA-N
M.W :	150.13	Pubchem ID :	2786702
Synonyms :		Chemical Name :	4-Methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.27
TPSA :	65.88 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	15.2 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	26.8 mg/ml ; 0.179 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.12 mg/ml ; 0.00746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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