Compound information
- Natural Products
- ZC1798481
- Molecular Formula
- C9H8Br2ClNO2
- Molecular Weight
- 354.861030376 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-(3,5-dibromo-4-hydroxy-phenyl)propanamide
- InChI
- InChI=1S/C9H8Br2ClNO2/c1-4(12)9(15)13-5-2-6(10)8(14)7(11)3-5/h2-4,14H,1H3,(H,13,15)/t4-/m1/s1
- InChI Key
- HHRCVJIZQNWZJX-SCSAIBSYSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1cc(Br)c(O)c(Br)c1
- Source
- ZINC000096029391
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 49.33 Å2 | LogP | 3.39 |
| LogS | -3.298 | LogD | 3.012 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.981 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.981 | Caco-2 | -5.473 |
| MDCK | -4.802 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.845 | PPB | 97.838 |
| VD | 1.58 | Fu | 1.321 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.814 |
| CYP2A6 substrate | 0.826 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.823 | CYP2C19 substrate | 0.752 |
| CYP2C8 substrate | 0.744 | CYP2C9 inhibitor | 0.865 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.265 |
| CYP2D6 substrate | 0.373 | CYP2E1 substrate | 0.66 |
| CYP3A4 inhibitor | 0.32 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.818 | CL | 7.33 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.061 | Rat Oral Acute Toxicity | 0.471 |
| FDAMDD | 0.264 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.9 |
| Eye Irritation | 0.922 | Respiratory Toxicity | 0.806 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.574 | IGC50 | 4.699 |
| LC50FM | 5.11 | LC50DM | 6.587 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.364 | NR-AR-LBD | 0.348 |
| NR-AhR | 0.829 | NR-Aromatase | 0.337 |
| NR-ER | 0.371 | NR-ER-LBD | 0.422 |
| NR-PPAR-gamma | 0.83 | SR-ARE | 0.645 |
| SR-ATAD5 | 0.621 | SR-HSE | 0.831 |
| SR-MMP | 0.93 | SR-p53 | 0.789 |
Similar covalent drugs
No similar covalent drugs found for this compound.