5,7-Dichloro-4-hydroxy-2-(trifluoromethyl)quinoline

Introduction

CAS No. :	59108-13-3	MDL No. :	MFCD00173851
Formula :	C10H4Cl2F3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UPYWRJPYAKQWLV-UHFFFAOYSA-N
M.W :	282.05	Pubchem ID :	2736837
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	58.79
TPSA :	33.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	5.42
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.00925 mg/ml ; 0.0000328 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.41
Solubility :	0.011 mg/ml ; 0.0000391 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.00162 mg/ml ; 0.00000574 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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