4-Bromo-6-(trifluoromethyl)-1H-indole

Introduction

CAS No. :	1000342-93-7	MDL No. :	MFCD09026955
Formula :	C9H5BrF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GVQHXKQOACYLJU-UHFFFAOYSA-N
M.W :	264.04	Pubchem ID :	24729231
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.0
TPSA :	15.79 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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	4.15
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.018 mg/ml ; 0.000068 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.64
Solubility :	0.0606 mg/ml ; 0.000229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.02
Solubility :	0.0025 mg/ml ; 0.00000946 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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