Compound information
- Natural Products
- ZC1819519
- Molecular Formula
- C9H7BrINO
- Molecular Weight
- 350.875573944 g/mol
- Structure
-
- IUPAC Name
- N-(2-bromo-5-iodo-phenyl)prop-2-enamide
- InChI
- InChI=1S/C9H7BrINO/c1-2-9(13)12-8-5-6(11)3-4-7(8)10/h2-5H,1H2,(H,12,13)
- InChI Key
- OVQCIFJMBFSZDR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(I)ccc1Br
- Source
- ZINC000300967254
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.727 |
| LogS | -4.554 | LogD | 3.076 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.235 | Pgp substrate | 0.115 |
| HIA | 0.958 | F20 % | 0.993 |
| F30 % | 0.864 | Caco-2 | -4.602 |
| MDCK | -4.481 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.961 | PPB | 94.171 |
| VD | 0.3 | Fu | 1.711 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.805 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.408 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.813 | CYP2C9 inhibitor | 0.079 |
| CYP2C9 substrate | 0.902 | CYP2D6 inhibitor | 0.34 |
| CYP2D6 substrate | 0.898 | CYP2E1 substrate | 0.991 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.852 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.338 | CL | 2.489 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.058 |
| FDAMDD | 0.398 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.019 | Eye Corrosion | 0.932 |
| Eye Irritation | 0.85 | Respiratory Toxicity | 0.208 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.442 | IGC50 | 4.159 |
| LC50FM | 5.247 | LC50DM | 6.147 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.33 |
| NR-AhR | 0.699 | NR-Aromatase | 0.069 |
| NR-ER | 0.417 | NR-ER-LBD | 0.449 |
| NR-PPAR-gamma | 0.875 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.59 | SR-HSE | 0.479 |
| SR-MMP | 0.314 | SR-p53 | 0.805 |
Similar covalent drugs
No similar covalent drugs found for this compound.