Compound information

Natural Products
ZC2083815
Molecular Formula
C13H15BrO2
Molecular Weight
282.02554182 g/mol
Structure
IUPAC Name
1-(4-bromophenyl)-5-methyl-hexane-1,4-dione
InChI
InChI=1S/C13H15BrO2/c1-9(2)12(15)7-8-13(16)10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3
InChI Key
YAHZUTJCTQJXAO-UHFFFAOYSA-N
SMILES
CC(C)C(=O)CCC(=O)c1ccc(Br)cc1
Source
ZINC000085347811

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 16 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 34.14 Å2 LogP 3.055
LogS -3.53 LogD 2.748


Absorption

Property Value Property Value
Pgp inhibitor 0.974 Pgp substrate 0.095
HIA 0.97 F20 % 0.99
F30 % 0.981 Caco-2 -4.564
MDCK -4.327


Distribution

Property Value Property Value
BBB Penetration 0.937 PPB 52.063
VD 1.108 Fu 1.328


Metabolism

Property Value Property Value
CYP1A2 inhibitor 1.0 CYP1A2 substrate 0.382
CYP2A6 substrate 0.456 CYP2B6 substrate 0.555
CYP2C19 inhibitor 0.881 CYP2C19 substrate 0.699
CYP2C8 substrate 0.714 CYP2C9 inhibitor 0.694
CYP2C9 substrate 0.453 CYP2D6 inhibitor 0.025
CYP2D6 substrate 0.069 CYP2E1 substrate 0.086
CYP3A4 inhibitor 0.027 CYP3A4 substrate 0.792


Excretion

Property Value Property Value
T1/2 0.841 CL 5.276


Toxicity

Property Value Property Value
hERG Blockers 0.048 Hepatotoxicity 0.978
Mutagenicity 0.006 Rat Oral Acute Toxicity 0.534
FDAMDD 0.186 Skin Sensitization 0.539
Carcinogenicity 0.556 Eye Corrosion 0.004
Eye Irritation 0.84 Respiratory Toxicity 0.075


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.389 IGC50 3.619
LC50FM 4.343 LC50DM 4.874


Tox21 Pathway

Property Value Property Value
NR-AR 0.091 NR-AR-LBD 0.231
NR-AhR 0.038 NR-Aromatase 0.033
NR-ER 0.593 NR-ER-LBD 0.415
NR-PPAR-gamma 0.536 SR-ARE 0.073
SR-ATAD5 0.463 SR-HSE 0.138
SR-MMP 0.019 SR-p53 0.032


Similar covalent inhibitors

CI002419

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.