5-(4-Bromophenyl)cyclohexane-1,3-dione

Introduction

CAS No. :	239132-48-0	MDL No. :	MFCD03844400
Formula :	C12H11BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQCQFGJLUYXUAG-UHFFFAOYSA-N
M.W :	267.12	Pubchem ID :	18317613
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.43
TPSA :	34.14 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.253 mg/ml ; 0.000946 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	1.05 mg/ml ; 0.00393 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.00916 mg/ml ; 0.0000343 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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