2-(Trifluoromethyl)quinolin-4-ol

Introduction

CAS No. :	1701-18-4	MDL No. :	MFCD00153196
Formula :	C10H6F3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SUNAMHNJYSQUPL-UHFFFAOYSA-N
M.W :	213.16	Pubchem ID :	314576
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.77
TPSA :	33.12 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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0708 mg/ml ; 0.000332 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.0931 mg/ml ; 0.000437 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0204 mg/ml ; 0.0000957 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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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