Ethyl 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylate

Introduction

CAS No. :	23851-84-5	MDL No. :	MFCD00173387
Formula :	C13H10F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XSNJFNKOHAUNPO-UHFFFAOYSA-N
M.W :	285.22	Pubchem ID :	266337
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.85
TPSA :	59.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0348 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (Ali) :	-4.42
Solubility :	0.0108 mg/ml ; 0.000038 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00925 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

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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