Methyl 2-oxo-1,2-dihydro-3-pyridinecarboxylate

Introduction

CAS No. :	10128-91-3	MDL No. :	MFCD00661282
Formula :	C7H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SILBTMNCGYLTOK-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	579028
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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	8.99 mg/ml ; 0.0587 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	12.9 mg/ml ; 0.0844 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 :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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