1701-22-0 6-Bromo-4-hydroxy-2-(trifluoromethyl)quinoline

Introduction

CAS No. :	1701-22-0	MDL No. :	MFCD00153078
Formula :	C10H5BrF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIBGBUAHZUWVNW-UHFFFAOYSA-N
M.W :	292.05	Pubchem ID :	278841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	56.47
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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	4.87
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0176 mg/ml ; 0.0000602 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.83
Solubility :	0.0435 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.86
Solubility :	0.00406 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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