Methyl 2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-6-carboxylate

Introduction

CAS No. :	1283718-31-9	MDL No. :	MFCD16251071
Formula :	C12H12F3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OOKKEOHFLGJDDE-UHFFFAOYSA-N
M.W :	259.22	Pubchem ID :	91758931
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.62
TPSA :	38.33 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0661 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.04 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.025 mg/ml ; 0.0000966 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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