Compound information
- Natural Products
- ZC2075713
- Molecular Formula
- C9H8BrCl2NO
- Molecular Weight
- 294.916631336 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-bromo-N-(3,5-dichlorophenyl)propanamide
- InChI
- InChI=1S/C9H8BrCl2NO/c1-5(10)9(14)13-8-3-6(11)2-7(12)4-8/h2-5H,1H3,(H,13,14)/t5-/m0/s1
- InChI Key
- RVGYVOMJXYSEEX-YFKPBYRVSA-N
- SMILES
- C[C@H](Br)C(=O)Nc1cc(Cl)cc(Cl)c1
- Source
- ZINC000082238051
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.96 |
| LogS | -4.564 | LogD | 3.342 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.78 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.979 | Caco-2 | -4.754 |
| MDCK | -4.702 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.799 | PPB | 95.272 |
| VD | 1.802 | Fu | 1.572 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.579 |
| CYP2A6 substrate | 0.832 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.529 | CYP2C19 substrate | 0.941 |
| CYP2C8 substrate | 0.648 | CYP2C9 inhibitor | 0.805 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.132 |
| CYP2D6 substrate | 0.479 | CYP2E1 substrate | 0.299 |
| CYP3A4 inhibitor | 0.672 | CYP3A4 substrate | 0.631 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.505 | CL | 7.471 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.304 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.073 |
| FDAMDD | 0.068 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.147 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.923 | Respiratory Toxicity | 0.781 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.633 | IGC50 | 4.671 |
| LC50FM | 5.006 | LC50DM | 5.739 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.207 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.787 | NR-Aromatase | 0.219 |
| NR-ER | 0.296 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.645 | SR-ARE | 0.176 |
| SR-ATAD5 | 0.607 | SR-HSE | 0.235 |
| SR-MMP | 0.167 | SR-p53 | 0.385 |
Similar covalent drugs
No similar covalent drugs found for this compound.