Compound information
- Natural Products
- ZC2596721
- Molecular Formula
- C21H26N2O3
- Molecular Weight
- 354.194342692 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-1-[(3,4-dimethylphenyl)carbamoyl]-2-methyl-propyl]carbamate
- InChI
- InChI=1S/C21H26N2O3/c1-14(2)19(20(24)22-18-11-10-15(3)16(4)12-18)23-21(25)26-13-17-8-6-5-7-9-17/h5-12,14,19H,13H2,1-4H3,(H,22,24)(H,23,25)/t19-/m1/s1
- InChI Key
- PPSOQAGZJPVWFD-LJQANCHMSA-N
- SMILES
- Cc1ccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)cc1C
- Source
- ZINC000000725255
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 4.432 |
| LogS | -5.473 | LogD | 4.117 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.163 | Pgp substrate | 0.009 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.776 | Caco-2 | -4.798 |
| MDCK | -4.531 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.426 | PPB | 99.74 |
| VD | 0.405 | Fu | 1.685 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.885 | CYP1A2 substrate | 0.841 |
| CYP2A6 substrate | 0.815 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.988 | CYP2C19 substrate | 0.945 |
| CYP2C8 substrate | 0.947 | CYP2C9 inhibitor | 0.892 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.919 |
| CYP2D6 substrate | 0.954 | CYP2E1 substrate | 0.819 |
| CYP3A4 inhibitor | 0.929 | CYP3A4 substrate | 0.95 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.574 | CL | 6.129 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.938 |
| Mutagenicity | 0.8 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.331 | Skin Sensitization | 0.155 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.097 | IGC50 | 4.557 |
| LC50FM | 4.846 | LC50DM | 6.404 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.092 | NR-Aromatase | 0.108 |
| NR-ER | 0.437 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.298 | SR-ARE | 0.291 |
| SR-ATAD5 | 0.431 | SR-HSE | 0.096 |
| SR-MMP | 0.567 | SR-p53 | 0.094 |
Similar covalent drugs
No similar covalent drugs found for this compound.