2-Bromo-1-(3,5-difluorophenyl)ethanone

Introduction

CAS No. :	220607-75-0	MDL No. :	MFCD03094245
Formula :	C8H5BrF2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJEGSZFRYLCTLK-UHFFFAOYSA-N
M.W :	235.03	Pubchem ID :	2778331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.42
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.158 mg/ml ; 0.000671 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.58 mg/ml ; 0.00247 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.016 mg/ml ; 0.0000679 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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