2-(Trifluoromethyl)quinoline-4-carboxylicacid

Introduction

CAS No. :	18706-39-3	MDL No. :	MFCD00835356
Formula :	C11H6F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHRSRGUVJGTOBA-UHFFFAOYSA-N
M.W :	241.17	Pubchem ID :	9547712
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.7
TPSA :	50.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.12 mg/ml ; 0.000499 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.109 mg/ml ; 0.000452 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.026 mg/ml ; 0.000108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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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