Compound information
- Natural Products
- ZC1800755
- Molecular Formula
- C9H8Br2ClNO2
- Molecular Weight
- 354.861030376 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- HHRCVJIZQNWZJX-BYPYZUCNSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1cc(Br)c(O)c(Br)c1
- Source
- ZINC000096029390
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 | 3.397 |
| LogS | -3.535 | LogD | 3.11 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.98 | Caco-2 | -5.657 |
| MDCK | -5.041 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.513 | PPB | 97.595 |
| VD | 1.738 | Fu | 1.325 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.771 |
| CYP2A6 substrate | 0.867 | CYP2B6 substrate | 0.772 |
| CYP2C19 inhibitor | 0.509 | CYP2C19 substrate | 0.9 |
| CYP2C8 substrate | 0.741 | CYP2C9 inhibitor | 0.977 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.645 | CYP2E1 substrate | 0.581 |
| CYP3A4 inhibitor | 0.213 | CYP3A4 substrate | 0.77 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.804 | CL | 6.634 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.07 | Rat Oral Acute Toxicity | 0.692 |
| FDAMDD | 0.274 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.877 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.997 | IGC50 | 4.675 |
| LC50FM | 5.155 | LC50DM | 6.926 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.394 | NR-AR-LBD | 0.343 |
| NR-AhR | 0.884 | NR-Aromatase | 0.495 |
| NR-ER | 0.468 | NR-ER-LBD | 0.447 |
| NR-PPAR-gamma | 0.863 | SR-ARE | 0.606 |
| SR-ATAD5 | 0.689 | SR-HSE | 0.909 |
| SR-MMP | 0.953 | SR-p53 | 0.841 |
Similar covalent drugs
No similar covalent drugs found for this compound.