Compound information
- Natural Products
- ZC1903815
- Molecular Formula
- C15H21ClN2O4
- Molecular Weight
- 328.118984832 g/mol
- Structure
-
- IUPAC Name
- methyl N-[(1S)-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-/m0/s1
- InChI Key
- VCERIXAWXGMEHW-ZDUSSCGKSA-N
- SMILES
- COC(=O)N[C@@H](CC(C)C)C(=O)Nc1cc(OC)ccc1Cl
- Source
- ZINC000072281773
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 | 3.221 |
| LogS | -4.1 | LogD | 3.507 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.33 | Pgp substrate | 0.067 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.941 | Caco-2 | -4.706 |
| MDCK | -4.579 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.08 | PPB | 98.114 |
| VD | 1.414 | Fu | 1.746 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.858 | CYP1A2 substrate | 0.679 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.898 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.703 | CYP2C9 inhibitor | 0.565 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.104 |
| CYP2D6 substrate | 0.93 | CYP2E1 substrate | 0.456 |
| CYP3A4 inhibitor | 0.284 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.881 | CL | 8.208 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.845 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.043 |
| FDAMDD | 0.149 | Skin Sensitization | 0.156 |
| Carcinogenicity | 0.069 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.036 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.148 | IGC50 | 3.231 |
| LC50FM | 4.174 | LC50DM | 6.074 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.226 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.019 | NR-Aromatase | 0.111 |
| NR-ER | 0.44 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.406 | SR-ARE | 0.453 |
| SR-ATAD5 | 0.656 | SR-HSE | 0.151 |
| SR-MMP | 0.112 | SR-p53 | 0.532 |
Similar covalent drugs
No similar covalent drugs found for this compound.