Compound information
- Natural Products
- ZC840641
- Molecular Formula
- C15H22N2O3
- Molecular Weight
- 278.163042564 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-2-(tert-butylamino)-1-methyl-2-oxo-ethyl]carbamate
- InChI
- InChI=1S/C15H22N2O3/c1-11(13(18)17-15(2,3)4)16-14(19)20-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,19)(H,17,18)/t11-/m0/s1
- InChI Key
- YPUQFTVEQMBYMB-NSHDSACASA-N
- SMILES
- C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
- Source
- ZINC000095218030
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 2.306 |
| LogS | -3.311 | LogD | 2.991 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.015 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.97 | Caco-2 | -4.707 |
| MDCK | -4.693 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.709 | PPB | 92.323 |
| VD | 1.444 | Fu | 0.711 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.187 | CYP1A2 substrate | 0.485 |
| CYP2A6 substrate | 0.455 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.448 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.615 | CYP2C9 inhibitor | 0.075 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.121 |
| CYP2D6 substrate | 0.903 | CYP2E1 substrate | 0.35 |
| CYP3A4 inhibitor | 0.092 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.725 | CL | 5.17 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.147 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.459 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.024 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.035 | IGC50 | 2.71 |
| LC50FM | 3.415 | LC50DM | 5.278 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.052 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.004 | NR-Aromatase | 0.03 |
| NR-ER | 0.253 | NR-ER-LBD | 0.261 |
| NR-PPAR-gamma | 0.163 | SR-ARE | 0.074 |
| SR-ATAD5 | 0.313 | SR-HSE | 0.1 |
| SR-MMP | 0.008 | SR-p53 | 0.011 |
Similar covalent drugs
No similar covalent drugs found for this compound.