Benzyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate

Introduction

CAS No. :	185847-84-1	MDL No. :	MFCD08437477
Formula :	C13H13NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OAKHYPNVCUHASC-UHFFFAOYSA-N
M.W :	231.25	Pubchem ID :	11368235
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.82
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.54 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	5.21 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.18 mg/ml ; 0.000773 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:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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