Methyl 2-(trifluoromethyl)quinoline-6-carboxylate

Introduction

CAS No. :	1154743-11-9	MDL No. :	MFCD22200341
Formula :	C12H8F3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RMVKZDIEWMLCJE-UHFFFAOYSA-N
M.W :	255.19	Pubchem ID :	58118643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.02
TPSA :	39.19 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0807 mg/ml ; 0.000316 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0914 mg/ml ; 0.000358 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00548 mg/ml ; 0.0000215 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.56

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

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