Compound information
- Natural Products
- ZC2250962
- Molecular Formula
- C21H26N2O3
- Molecular Weight
- 354.194342692 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-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-/m0/s1
- InChI Key
- JTLGZWODRCOJRC-KRWDZBQOSA-N
- SMILES
- Cc1ccc(CN(C)C(=O)[C@H](C)NC(=O)OCc2ccccc2)c(C)c1
- Source
- ZINC000012982154
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 | 3.566 |
| LogS | -4.358 | LogD | 3.701 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.308 | Pgp substrate | 0.057 |
| HIA | 0.963 | F20 % | 0.955 |
| F30 % | 0.784 | Caco-2 | -4.963 |
| MDCK | -4.65 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.142 | PPB | 99.613 |
| VD | 0.627 | Fu | 1.334 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.939 | CYP1A2 substrate | 0.863 |
| CYP2A6 substrate | 0.73 | CYP2B6 substrate | 0.77 |
| CYP2C19 inhibitor | 0.969 | CYP2C19 substrate | 0.962 |
| CYP2C8 substrate | 0.924 | CYP2C9 inhibitor | 0.251 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.335 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.49 |
| CYP3A4 inhibitor | 0.721 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.397 | CL | 8.06 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.663 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.447 | Skin Sensitization | 0.32 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.962 | IGC50 | 4.01 |
| LC50FM | 4.113 | LC50DM | 5.011 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.186 |
| NR-AhR | 0.047 | NR-Aromatase | 0.034 |
| NR-ER | 0.257 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.169 | SR-ARE | 0.255 |
| SR-ATAD5 | 0.393 | SR-HSE | 0.089 |
| SR-MMP | 0.005 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.