Compound information

Natural Products
ZC1728965
Molecular Formula
C10H6BrF3O2
Molecular Weight
293.950326192 g/mol
Structure
IUPAC Name
1-(4-bromophenyl)-4,4,4-trifluoro-butane-1,3-dione
InChI
InChI=1S/C10H6BrF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChI Key
ITVIRNOCIDFYRZ-UHFFFAOYSA-N
SMILES
O=C(CC(=O)C(F)(F)F)c1ccc(Br)cc1
Source
ZINC000100167151

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 16 Ring Count 1
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 34.14 Å2 LogP 2.859
LogS -4.066 LogD 2.763


Absorption

Property Value Property Value
Pgp inhibitor 0.033 Pgp substrate 0.003
HIA 0.982 F20 % 0.989
F30 % 0.965 Caco-2 -4.596
MDCK -4.728


Distribution

Property Value Property Value
BBB Penetration 0.992 PPB 28.814
VD 1.691 Fu 1.301


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.998 CYP1A2 substrate 0.499
CYP2A6 substrate 0.687 CYP2B6 substrate 0.688
CYP2C19 inhibitor 0.807 CYP2C19 substrate 0.885
CYP2C8 substrate 0.665 CYP2C9 inhibitor 0.622
CYP2C9 substrate 0.991 CYP2D6 inhibitor 0.004
CYP2D6 substrate 0.298 CYP2E1 substrate 0.488
CYP3A4 inhibitor 0.009 CYP3A4 substrate 0.374


Excretion

Property Value Property Value
T1/2 0.663 CL 8.58


Toxicity

Property Value Property Value
hERG Blockers 0.011 Hepatotoxicity 0.998
Mutagenicity 0.118 Rat Oral Acute Toxicity 0.687
FDAMDD 0.732 Skin Sensitization 0.973
Carcinogenicity 0.483 Eye Corrosion 1.0
Eye Irritation 0.921 Respiratory Toxicity 0.978


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.055 IGC50 4.589
LC50FM 5.31 LC50DM 6.496


Tox21 Pathway

Property Value Property Value
NR-AR 0.26 NR-AR-LBD 0.331
NR-AhR 0.458 NR-Aromatase 0.055
NR-ER 0.667 NR-ER-LBD 0.576
NR-PPAR-gamma 0.779 SR-ARE 0.134
SR-ATAD5 0.559 SR-HSE 0.254
SR-MMP 0.925 SR-p53 0.431


Similar covalent inhibitors

CI002419

Similarity Score: 0.53

CI003049

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.