Compound information
- Natural Products
- ZC2245245
- Molecular Formula
- C21H26N2O3
- Molecular Weight
- 354.194342692 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-2-[(2,4-dimethylphenyl)methyl-methyl-amino]-1-methyl-2-oxo-ethyl]carbamate
- InChI
- InChI=1S/C21H26N2O3/c1-15-10-11-19(16(2)12-15)13-23(4)20(24)17(3)22-21(25)26-14-18-8-6-5-7-9-18/h5-12,17H,13-14H2,1-4H3,(H,22,25)/t17-/m1/s1
- InChI Key
- JTLGZWODRCOJRC-QGZVFWFLSA-N
- SMILES
- Cc1ccc(CN(C)C(=O)[C@@H](C)NC(=O)OCc2ccccc2)c(C)c1
- Source
- ZINC000012982152
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 | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 3.612 |
| LogS | -4.074 | LogD | 3.694 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.97 | Pgp substrate | 0.13 |
| HIA | 0.964 | F20 % | 0.844 |
| F30 % | 0.134 | Caco-2 | -5.158 |
| MDCK | -4.7 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.542 | PPB | 99.942 |
| VD | 0.487 | Fu | 1.197 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.962 | CYP1A2 substrate | 0.863 |
| CYP2A6 substrate | 0.674 | CYP2B6 substrate | 0.755 |
| CYP2C19 inhibitor | 0.982 | CYP2C19 substrate | 0.931 |
| CYP2C8 substrate | 0.909 | CYP2C9 inhibitor | 0.84 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.115 |
| CYP2D6 substrate | 0.954 | CYP2E1 substrate | 0.844 |
| CYP3A4 inhibitor | 0.929 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.487 | CL | 7.049 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.827 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.239 | Skin Sensitization | 0.286 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.505 | IGC50 | 3.84 |
| LC50FM | 4.129 | LC50DM | 4.855 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.221 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.035 | NR-Aromatase | 0.06 |
| NR-ER | 0.236 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.167 | SR-ARE | 0.314 |
| SR-ATAD5 | 0.309 | SR-HSE | 0.077 |
| SR-MMP | 0.005 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.