Compound information
- Natural Products
- ZC1188345
- Molecular Formula
- C15H21NO4
- Molecular Weight
- 279.147058152 g/mol
- Structure
-
- IUPAC Name
- methyl (2S)-2-(benzyloxycarbonylamino)-3,3-dimethyl-butanoate
- InChI
- InChI=1S/C15H21NO4/c1-15(2,3)12(13(17)19-4)16-14(18)20-10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,16,18)/t12-/m1/s1
- InChI Key
- DKFCAJVCJLEMTJ-GFCCVEGCSA-N
- SMILES
- COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C
- Source
- ZINC000038227334
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 | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.63 Å2 | LogP | 3.034 |
| LogS | -3.468 | LogD | 2.994 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.662 | Pgp substrate | 0.006 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.95 | Caco-2 | -4.514 |
| MDCK | -4.541 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 90.643 |
| VD | 1.201 | Fu | 1.035 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.76 | CYP1A2 substrate | 0.65 |
| CYP2A6 substrate | 0.456 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.921 | CYP2C19 substrate | 0.926 |
| CYP2C8 substrate | 0.79 | CYP2C9 inhibitor | 0.53 |
| CYP2C9 substrate | 0.883 | CYP2D6 inhibitor | 0.037 |
| CYP2D6 substrate | 0.841 | CYP2E1 substrate | 0.355 |
| CYP3A4 inhibitor | 0.112 | CYP3A4 substrate | 0.783 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.6 | CL | 6.435 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.622 |
| Mutagenicity | 0.775 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.553 | Skin Sensitization | 0.03 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.225 | Respiratory Toxicity | 0.03 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.396 | IGC50 | 3.286 |
| LC50FM | 4.218 | LC50DM | 6.459 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.091 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.007 | NR-Aromatase | 0.049 |
| NR-ER | 0.284 | NR-ER-LBD | 0.448 |
| NR-PPAR-gamma | 0.177 | SR-ARE | 0.022 |
| SR-ATAD5 | 0.37 | SR-HSE | 0.102 |
| SR-MMP | 0.03 | SR-p53 | 0.014 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.