4'-Bromo-2,2,2-trifluoroacetophenone

Introduction

CAS No. :	16184-89-7	MDL No. :	MFCD00191862
Formula :	C8H4BrF3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IHGSAQHSAGRWNI-UHFFFAOYSA-N
M.W :	253.02	Pubchem ID :	603866
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.53
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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.099 mg/ml ; 0.000391 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.352 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0206 mg/ml ; 0.0000815 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.15

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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