Compound information
- Natural Products
- ZC1162841
- Molecular Formula
- C16H23NO4
- Molecular Weight
- 293.162708216 g/mol
- Structure
-
- IUPAC Name
- methyl (3S)-3-(benzyloxycarbonylamino)-5-methyl-hexanoate
- InChI
- InChI=1S/C16H23NO4/c1-12(2)9-14(10-15(18)20-3)17-16(19)21-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,19)/t14-/m0/s1
- InChI Key
- BBFRZHWCVFSFQZ-AWEZNQCLSA-N
- SMILES
- COC(=O)C[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Source
- ZINC000066054879
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.63 Å2 | LogP | 3.226 |
| LogS | -3.826 | LogD | 3.585 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.246 | Pgp substrate | 0.019 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.93 | Caco-2 | -4.562 |
| MDCK | -4.501 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 76.487 |
| VD | 0.933 | Fu | 1.095 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.484 |
| CYP2A6 substrate | 0.303 | CYP2B6 substrate | 0.537 |
| CYP2C19 inhibitor | 0.946 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.688 | CYP2C9 inhibitor | 0.895 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.413 | CYP2E1 substrate | 0.19 |
| CYP3A4 inhibitor | 0.749 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.887 | CL | 7.414 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.959 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.199 | Skin Sensitization | 0.017 |
| Carcinogenicity | 0.131 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.337 | IGC50 | 3.077 |
| LC50FM | 3.82 | LC50DM | 4.745 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.092 | NR-AR-LBD | 0.177 |
| NR-AhR | 0.003 | NR-Aromatase | 0.028 |
| NR-ER | 0.218 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.185 | SR-ARE | 0.019 |
| SR-ATAD5 | 0.326 | SR-HSE | 0.102 |
| SR-MMP | 0.006 | SR-p53 | 0.014 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.