4-Hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-(4-(trifluoromethyl)phenyl)-1,2-dihydroquinoline-3-carboxam

Introduction

CAS No. :	254964-60-8	MDL No. :	MFCD18251454
Formula :	C20H17F3N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONDYALNGTUAJDX-UHFFFAOYSA-N
M.W :	406.36	Pubchem ID :	54682876
Synonyms :	ABR-215050	Chemical Name :	4-Hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-(4-(trifluoromethyl)phenyl)-1,2-dihydroquinoline-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.1
TPSA :	71.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00912 mg/ml ; 0.0000224 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.7
Solubility :	0.00809 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000783 mg/ml ; 0.00000193 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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