Compound information
- Natural Products
- ZC2246651
- Molecular Formula
- C21H26N2O4
- Molecular Weight
- 370.189257312 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-[(2-methoxy-5-methyl-phenyl)carbamoyl]-2-methyl-propyl]carbamate
- InChI
- InChI=1S/C21H26N2O4/c1-14(2)19(23-21(25)27-13-16-8-6-5-7-9-16)20(24)22-17-12-15(3)10-11-18(17)26-4/h5-12,14,19H,13H2,1-4H3,(H,22,24)(H,23,25)/t19-/m0/s1
- InChI Key
- LBNONBRETDQNCM-IBGZPJMESA-N
- SMILES
- COc1ccc(C)cc1NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
- Source
- ZINC000408998256
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.66 Å2 | LogP | 3.862 |
| LogS | -4.489 | LogD | 3.807 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.005 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.965 | Caco-2 | -4.525 |
| MDCK | -4.571 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.263 | PPB | 101.411 |
| VD | 1.066 | Fu | 2.097 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.882 | CYP1A2 substrate | 0.844 |
| CYP2A6 substrate | 0.797 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.977 | CYP2C19 substrate | 0.976 |
| CYP2C8 substrate | 0.954 | CYP2C9 inhibitor | 0.888 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.11 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.496 |
| CYP3A4 inhibitor | 0.889 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.666 | CL | 8.508 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.059 | Hepatotoxicity | 0.913 |
| Mutagenicity | 0.505 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.205 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.144 | IGC50 | 4.173 |
| LC50FM | 4.573 | LC50DM | 5.75 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.355 | NR-Aromatase | 0.259 |
| NR-ER | 0.473 | NR-ER-LBD | 0.436 |
| NR-PPAR-gamma | 0.378 | SR-ARE | 0.406 |
| SR-ATAD5 | 0.58 | SR-HSE | 0.217 |
| SR-MMP | 0.727 | SR-p53 | 0.479 |
Similar covalent drugs
No similar covalent drugs found for this compound.