3,3-Dibromo-1,1,1-trifluoropropan-2-one

Introduction

CAS No. :	431-67-4	MDL No. :	MFCD00041362
Formula :	C3HBr2F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEPPAPZASXFWTB-UHFFFAOYSA-N
M.W :	269.84	Pubchem ID :	550523
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.67
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.208 mg/ml ; 0.00077 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.465 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.916 mg/ml ; 0.0034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.05

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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