248282-13-5 Ethyl 4-hydroxy-5-methoxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylate

Introduction

CAS No. :	248282-13-5	MDL No. :	MFCD20268110
Formula :	C14H15NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTNIHKXKXQMSJA-UHFFFAOYSA-N
M.W :	277.27	Pubchem ID :	54728881
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.07
TPSA :	77.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.422 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.229 mg/ml ; 0.000826 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.174 mg/ml ; 0.000628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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