1-Ethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

Introduction

CAS No. :	2288709-48-6	MDL No. :	MFCD31715104
Formula :	C12H14F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IQPWFRSAVPKVPS-UHFFFAOYSA-N
M.W :	229.24	Pubchem ID :	68188332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.05
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0425 mg/ml ; 0.000186 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0816 mg/ml ; 0.000356 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0129 mg/ml ; 0.0000564 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.95

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

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