35853-45-3 2,8-bis(trifluoromethyl)-4-bromoquinoline

Introduction

CAS No. :	35853-45-3	MDL No. :	MFCD00075340
Formula :	C11H4BrF6N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DXALAFAFIXJDOS-UHFFFAOYSA-N
M.W :	344.05	Pubchem ID :	4071242
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.45
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	7.34
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	5.13
Consensus Log Po/w :	4.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.19
Solubility :	0.00225 mg/ml ; 0.00000653 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.69
Solubility :	0.00705 mg/ml ; 0.0000205 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.29
Solubility :	0.000176 mg/ml ; 0.000000513 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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

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