Compound information
- Natural Products
- ZC1157016
- Molecular Formula
- C16H23NO4
- Molecular Weight
- 293.162708216 g/mol
- Structure
-
- IUPAC Name
- methyl (3R)-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-/m1/s1
- InChI Key
- BBFRZHWCVFSFQZ-CQSZACIVSA-N
- SMILES
- COC(=O)C[C@@H](CC(C)C)NC(=O)OCc1ccccc1
- Source
- ZINC000066054880
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 | 3.277 |
| LogS | -3.752 | LogD | 3.724 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.955 | Pgp substrate | 0.012 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.857 | Caco-2 | -4.642 |
| MDCK | -4.657 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 72.414 |
| VD | 0.784 | Fu | 0.954 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.926 | CYP1A2 substrate | 0.518 |
| CYP2A6 substrate | 0.357 | CYP2B6 substrate | 0.554 |
| CYP2C19 inhibitor | 0.936 | CYP2C19 substrate | 0.578 |
| CYP2C8 substrate | 0.729 | CYP2C9 inhibitor | 0.904 |
| CYP2C9 substrate | 0.295 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.235 | CYP2E1 substrate | 0.192 |
| CYP3A4 inhibitor | 0.874 | CYP3A4 substrate | 0.797 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.831 | CL | 6.761 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.737 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.238 | Skin Sensitization | 0.048 |
| Carcinogenicity | 0.152 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.291 | IGC50 | 3.269 |
| LC50FM | 3.931 | LC50DM | 4.755 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.119 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.003 | NR-Aromatase | 0.026 |
| NR-ER | 0.228 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.171 | SR-ARE | 0.024 |
| SR-ATAD5 | 0.297 | SR-HSE | 0.09 |
| SR-MMP | 0.006 | SR-p53 | 0.018 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.