Compound information
- Natural Products
- ZC646696
- Molecular Formula
- C15H21NO5
- Molecular Weight
- 295.141972772 g/mol
- Structure
-
- IUPAC Name
- methyl (2R,3S)-3-(benzyloxycarbonylamino)-2-hydroxy-hexanoate
- InChI
- InChI=1S/C15H21NO5/c1-3-7-12(13(17)14(18)20-2)16-15(19)21-10-11-8-5-4-6-9-11/h4-6,8-9,12-13,17H,3,7,10H2,1-2H3,(H,16,19)/t12-,13+/m0/s1
- InChI Key
- SCUKMOKXTDIRDT-QWHCGFSZSA-N
- SMILES
- CCC[C@H](NC(=O)OCc1ccccc1)[C@@H](O)C(=O)OC
- Source
- ZINC000149707320
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.86 Å2 | LogP | 2.367 |
| LogS | -2.889 | LogD | 2.326 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.015 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.581 | Caco-2 | -4.96 |
| MDCK | -4.665 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.476 | PPB | 74.689 |
| VD | 0.911 | Fu | 0.574 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.726 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.526 | CYP2B6 substrate | 0.553 |
| CYP2C19 inhibitor | 0.143 | CYP2C19 substrate | 0.917 |
| CYP2C8 substrate | 0.723 | CYP2C9 inhibitor | 0.056 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.818 | CYP2E1 substrate | 0.403 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.756 | CL | 4.766 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.052 | Hepatotoxicity | 0.771 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.186 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.288 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.205 | IGC50 | 2.88 |
| LC50FM | 3.397 | LC50DM | 5.22 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.139 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.002 | NR-Aromatase | 0.033 |
| NR-ER | 0.247 | NR-ER-LBD | 0.345 |
| NR-PPAR-gamma | 0.206 | SR-ARE | 0.059 |
| SR-ATAD5 | 0.324 | SR-HSE | 0.104 |
| SR-MMP | 0.006 | SR-p53 | 0.02 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.