Compound information
- Natural Products
- ZC1085722
- Molecular Formula
- C8H8BrNO2
- Molecular Weight
- 228.973840596 g/mol
- Structure
-
- IUPAC Name
- methyl N-(2-bromophenyl)carbamate
- InChI
- InChI=1S/C8H8BrNO2/c1-12-8(11)10-7-5-3-2-4-6(7)9/h2-5H,1H3,(H,10,11)
- InChI Key
- NQAASRWRCHYEBM-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1ccccc1Br
- Source
- ZINC000003195197
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.283 |
| LogS | -2.626 | LogD | 2.393 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.07 |
| HIA | 0.961 | F20 % | 0.995 |
| F30 % | 0.849 | Caco-2 | -4.463 |
| MDCK | -4.527 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 80.336 |
| VD | 0.65 | Fu | 0.518 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.653 |
| CYP2A6 substrate | 0.78 | CYP2B6 substrate | 0.556 |
| CYP2C19 inhibitor | 0.412 | CYP2C19 substrate | 0.719 |
| CYP2C8 substrate | 0.754 | CYP2C9 inhibitor | 0.026 |
| CYP2C9 substrate | 0.107 | CYP2D6 inhibitor | 0.073 |
| CYP2D6 substrate | 0.371 | CYP2E1 substrate | 0.9 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.845 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.733 | CL | 7.54 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.885 |
| Mutagenicity | 0.092 | Rat Oral Acute Toxicity | 0.127 |
| FDAMDD | 0.131 | Skin Sensitization | 0.768 |
| Carcinogenicity | 0.051 | Eye Corrosion | 0.036 |
| Eye Irritation | 0.351 | Respiratory Toxicity | 0.286 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.761 | IGC50 | 3.263 |
| LC50FM | 3.992 | LC50DM | 6.117 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.113 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.647 | NR-Aromatase | 0.062 |
| NR-ER | 0.532 | NR-ER-LBD | 0.352 |
| NR-PPAR-gamma | 0.397 | SR-ARE | 0.111 |
| SR-ATAD5 | 0.546 | SR-HSE | 0.13 |
| SR-MMP | 0.049 | SR-p53 | 0.122 |
Similar covalent drugs
No similar covalent drugs found for this compound.