Methyl 4-oxo-1,4-dihydropyridine-2-carboxylate

Introduction

CAS No. :	98321-25-6	MDL No. :	MFCD13174828
Formula :	C7H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCPCORWMMFZMIQ-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	13523696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.34
TPSA :	59.16 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	9.95 mg/ml ; 0.065 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	15.3 mg/ml ; 0.0997 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.56 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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

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