32387-18-1 1-(5-Bromo-1H-indol-3-yl)-2,2,2-trifluoroethanone

Introduction

CAS No. :	32387-18-1	MDL No. :	MFCD03721051
Formula :	C10H5BrF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOBUKNJLDXQMFC-UHFFFAOYSA-N
M.W :	292.05	Pubchem ID :	2187699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.38
TPSA :	32.86 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	4.94
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.02 mg/ml ; 0.0000684 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.91
Solubility :	0.0355 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00318 mg/ml ; 0.0000109 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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