N,5-Diethyl-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide

Introduction

CAS No. :	248282-01-1	MDL No. :	MFCD18633277
Formula :	C21H22N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIKSYHCCYVYKRO-UHFFFAOYSA-N
M.W :	350.41	Pubchem ID :	54684617
Synonyms :	ABR 25757;ABR-215757;ABR‑215757	Chemical Name :	N,5-Diethyl-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.19
TPSA :	62.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.01 mg/ml ; 0.0000285 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.0052 mg/ml ; 0.0000148 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.94
Solubility :	0.000401 mg/ml ; 0.00000115 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

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

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