Compound information
- Natural Products
- ZC1931209
- Molecular Formula
- C15H21ClN2O4
- Molecular Weight
- 328.118984832 g/mol
- Structure
-
- IUPAC Name
- methyl N-[(1R)-1-[(2-chloro-5-methoxy-phenyl)carbamoyl]-3-methyl-butyl]carbamate
- InChI
- InChI=1S/C15H21ClN2O4/c1-9(2)7-13(18-15(20)22-4)14(19)17-12-8-10(21-3)5-6-11(12)16/h5-6,8-9,13H,7H2,1-4H3,(H,17,19)(H,18,20)/t13-/m1/s1
- InChI Key
- VCERIXAWXGMEHW-CYBMUJFWSA-N
- SMILES
- COC(=O)N[C@H](CC(C)C)C(=O)Nc1cc(OC)ccc1Cl
- Source
- ZINC000072281774
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.66 Å2 | LogP | 3.254 |
| LogS | -4.183 | LogD | 3.559 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.452 | Pgp substrate | 0.011 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.621 | Caco-2 | -4.777 |
| MDCK | -4.59 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.768 | PPB | 87.438 |
| VD | 1.146 | Fu | 1.419 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.679 |
| CYP2A6 substrate | 0.66 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.954 | CYP2C19 substrate | 0.707 |
| CYP2C8 substrate | 0.69 | CYP2C9 inhibitor | 0.425 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.63 |
| CYP2D6 substrate | 0.779 | CYP2E1 substrate | 0.854 |
| CYP3A4 inhibitor | 0.572 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.875 | CL | 7.2 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.582 |
| Mutagenicity | 0.082 | Rat Oral Acute Toxicity | 0.113 |
| FDAMDD | 0.133 | Skin Sensitization | 0.406 |
| Carcinogenicity | 0.064 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.053 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.003 | IGC50 | 3.466 |
| LC50FM | 4.287 | LC50DM | 5.749 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.27 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.015 | NR-Aromatase | 0.088 |
| NR-ER | 0.314 | NR-ER-LBD | 0.332 |
| NR-PPAR-gamma | 0.238 | SR-ARE | 0.443 |
| SR-ATAD5 | 0.538 | SR-HSE | 0.073 |
| SR-MMP | 0.026 | SR-p53 | 0.122 |
Similar covalent drugs
No similar covalent drugs found for this compound.