2-(Trifluoromethyl)quinoline

Introduction

CAS No. :	347-42-2	MDL No. :	MFCD01862002
Formula :	C10H6F3N	Boiling Point :	-
Linear Structure Formula :	C6H4CHCHNCCF3	InChI Key :	YZSRICFIQLVSMQ-UHFFFAOYSA-N
M.W :	197.16	Pubchem ID :	2777805
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.75
TPSA :	12.89 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) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	3.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0647 mg/ml ; 0.000328 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.176 mg/ml ; 0.000893 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00506 mg/ml ; 0.0000256 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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