2-Bromo-1-(3-bromo-2-fluorophenyl)ethanone

Introduction

CAS No. :	1204333-47-0	MDL No. :	MFCD16140216
Formula :	C8H5Br2FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KIEKKGYJVKMVTG-UHFFFAOYSA-N
M.W :	295.93	Pubchem ID :	53484324
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.16
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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0354 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.178 mg/ml ; 0.000603 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00557 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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