Compound information
- Natural Products
- ZC1145496
- Molecular Formula
- C10H11Br2NO
- Molecular Weight
- 318.920738172 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-bromo-N-[(4-bromophenyl)methyl]propanamide
- InChI
- InChI=1S/C10H11Br2NO/c1-7(11)10(14)13-6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)/t7-/m0/s1
- InChI Key
- WIEIVWSUAKRJFA-ZETCQYMHSA-N
- SMILES
- C[C@H](Br)C(=O)NCc1ccc(Br)cc1
- Source
- ZINC000235437040
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.056 |
| LogS | -3.505 | LogD | 2.997 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.013 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.972 | Caco-2 | -4.605 |
| MDCK | -4.721 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.509 | PPB | 81.862 |
| VD | 0.977 | Fu | 0.723 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.815 | CYP1A2 substrate | 0.72 |
| CYP2A6 substrate | 0.432 | CYP2B6 substrate | 0.536 |
| CYP2C19 inhibitor | 0.65 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.836 | CYP2C9 inhibitor | 0.39 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.779 | CYP2E1 substrate | 0.339 |
| CYP3A4 inhibitor | 0.067 | CYP3A4 substrate | 0.749 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.435 | CL | 7.7 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.047 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.89 | Rat Oral Acute Toxicity | 0.159 |
| FDAMDD | 0.161 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.74 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.899 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.741 | IGC50 | 4.998 |
| LC50FM | 4.314 | LC50DM | 5.831 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.01 | NR-Aromatase | 0.035 |
| NR-ER | 0.202 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.162 | SR-ARE | 0.035 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.083 |
| SR-MMP | 0.01 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.