655235-61-3 8-Bromo-4-chloro-2-(trifluoromethyl)quinoline

Introduction

CAS No. :	655235-61-3	MDL No. :	MFCD00174293
Formula :	C10H4BrClF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKGSBQKOZKBRKL-UHFFFAOYSA-N
M.W :	310.50	Pubchem ID :	628370
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	59.46
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	4.43
Log Po/w (WLOGP) :	5.82
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00346 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.0118 mg/ml ; 0.0000381 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000284 mg/ml ; 0.000000914 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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