Compound information
- Natural Products
- ZC1901890
- Molecular Formula
- C18H19NO5
- Molecular Weight
- 329.126322708 g/mol
- Structure
-
- IUPAC Name
- (3S)-3-(benzyloxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid
- InChI
- InChI=1S/C18H19NO5/c1-23-15-9-7-14(8-10-15)16(11-17(20)21)19-18(22)24-12-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)/t16-/m0/s1
- InChI Key
- WIHKPKCNEBNMFY-INIZCTEOSA-N
- SMILES
- COc1ccc([C@H](CC(=O)O)NC(=O)OCc2ccccc2)cc1
- Source
- ZINC000038580563
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.86 Å2 | LogP | 2.694 |
| LogS | -3.345 | LogD | 2.338 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.629 | Caco-2 | -5.29 |
| MDCK | -4.697 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.107 | PPB | 95.908 |
| VD | 0.224 | Fu | 1.455 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.096 | CYP1A2 substrate | 0.671 |
| CYP2A6 substrate | 0.357 | CYP2B6 substrate | 0.403 |
| CYP2C19 inhibitor | 0.232 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.843 | CYP2C9 inhibitor | 0.232 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.659 | CYP2E1 substrate | 0.198 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.778 | CL | 5.028 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.807 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.125 |
| FDAMDD | 0.398 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.218 | IGC50 | 2.274 |
| LC50FM | 3.438 | LC50DM | 4.981 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.199 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.007 | NR-Aromatase | 0.037 |
| NR-ER | 0.344 | NR-ER-LBD | 0.345 |
| NR-PPAR-gamma | 0.558 | SR-ARE | 0.039 |
| SR-ATAD5 | 0.446 | SR-HSE | 0.089 |
| SR-MMP | 0.01 | SR-p53 | 0.027 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.