Methyl 6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylate

Introduction

CAS No. :	77837-09-3	MDL No. :	MFCD07369505
Formula :	C13H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJBSPLUQQNNULO-UHFFFAOYSA-N
M.W :	229.23	Pubchem ID :	11989075
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.32
TPSA :	48.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.656 mg/ml ; 0.00286 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.65 mg/ml ; 0.0072 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0449 mg/ml ; 0.000196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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