8-Methoxy-2-(trifluoromethyl)quinoline-5-carboxylic acid

Introduction

CAS No. :	199872-29-2	MDL No. :	MFCD20272020
Formula :	C12H8F3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WSFPCQOJBVMWEE-UHFFFAOYSA-N
M.W :	271.19	Pubchem ID :	21909070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.2
TPSA :	59.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.119 mg/ml ; 0.000439 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0843 mg/ml ; 0.000311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0221 mg/ml ; 0.0000815 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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