6-Bromo-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	1273655-84-7	MDL No. :	MFCD18647940
Formula :	C10H6BrF3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OBGVLJCUBVFJHZ-UHFFFAOYSA-N
M.W :	279.05	Pubchem ID :	90013572
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.19
TPSA :	17.07 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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	4.75
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0402 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.149 mg/ml ; 0.000535 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.00392 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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