Compound information
- Natural Products
- ZC2875204
- Molecular Formula
- C20H23ClN2O3
- Molecular Weight
- 374.139720276 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R,2R)-1-[(3-chlorophenyl)carbamoyl]-2-methyl-butyl]carbamate
- InChI
- InChI=1S/C20H23ClN2O3/c1-3-14(2)18(19(24)22-17-11-7-10-16(21)12-17)23-20(25)26-13-15-8-5-4-6-9-15/h4-12,14,18H,3,13H2,1-2H3,(H,22,24)(H,23,25)/t14-,18-/m1/s1
- InChI Key
- OXWGWSNSZDGUQM-RDTXWAMCSA-N
- SMILES
- CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(Cl)c1
- Source
- ZINC000005953911
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 4.722 |
| LogS | -5.909 | LogD | 3.875 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.22 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.83 | Caco-2 | -4.563 |
| MDCK | -4.536 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.195 | PPB | 96.25 |
| VD | 0.421 | Fu | 1.87 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.934 | CYP1A2 substrate | 0.84 |
| CYP2A6 substrate | 0.828 | CYP2B6 substrate | 0.762 |
| CYP2C19 inhibitor | 0.989 | CYP2C19 substrate | 0.949 |
| CYP2C8 substrate | 0.914 | CYP2C9 inhibitor | 0.761 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.973 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.936 |
| CYP3A4 inhibitor | 0.835 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.597 | CL | 5.614 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.062 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.364 | Rat Oral Acute Toxicity | 0.1 |
| FDAMDD | 0.449 | Skin Sensitization | 0.08 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.065 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.148 | IGC50 | 4.506 |
| LC50FM | 4.723 | LC50DM | 6.591 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.172 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.02 | NR-Aromatase | 0.083 |
| NR-ER | 0.356 | NR-ER-LBD | 0.383 |
| NR-PPAR-gamma | 0.334 | SR-ARE | 0.448 |
| SR-ATAD5 | 0.485 | SR-HSE | 0.106 |
| SR-MMP | 0.698 | SR-p53 | 0.131 |
Similar covalent drugs
No similar covalent drugs found for this compound.