Compound information
- Natural Products
- ZC1927874
- Molecular Formula
- C17H16ClNO4
- Molecular Weight
- 333.076785672 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-(benzyloxycarbonylamino)-3-(3-chlorophenyl)propanoic acid
- InChI
- InChI=1S/C17H16ClNO4/c18-14-8-4-7-13(9-14)10-15(16(20)21)19-17(22)23-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)/t15-/m0/s1
- InChI Key
- IWFZOONMJOMOIW-HNNXBMFYSA-N
- SMILES
- O=C(N[C@@H](Cc1cccc(Cl)c1)C(=O)O)OCc1ccccc1
- Source
- ZINC000039956997
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.63 Å2 | LogP | 3.462 |
| LogS | -3.892 | LogD | 2.879 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.002 | Pgp substrate | 0.007 |
| HIA | 0.959 | F20 % | 0.992 |
| F30 % | 0.93 | Caco-2 | -5.342 |
| MDCK | -4.659 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.255 | PPB | 99.229 |
| VD | 0.371 | Fu | 1.794 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.108 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.421 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.459 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.732 | CYP2C9 inhibitor | 0.078 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.501 | CYP2E1 substrate | 0.563 |
| CYP3A4 inhibitor | 0.071 | CYP3A4 substrate | 0.681 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.757 | CL | 1.395 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.059 |
| FDAMDD | 0.262 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.03 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.213 | IGC50 | 2.957 |
| LC50FM | 3.873 | LC50DM | 5.262 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.32 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.006 | NR-Aromatase | 0.041 |
| NR-ER | 0.345 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.646 | SR-ARE | 0.038 |
| SR-ATAD5 | 0.331 | SR-HSE | 0.112 |
| SR-MMP | 0.01 | SR-p53 | 0.025 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.