Compound information
- Natural Products
- ZC1905663
- Molecular Formula
- C17H16ClNO4
- Molecular Weight
- 333.076785672 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- IWFZOONMJOMOIW-OAHLLOKOSA-N
- SMILES
- O=C(N[C@H](Cc1cccc(Cl)c1)C(=O)O)OCc1ccccc1
- Source
- ZINC000039956998
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 | 3.463 |
| LogS | -3.646 | LogD | 2.903 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.007 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.964 | Caco-2 | -5.424 |
| MDCK | -4.763 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.737 | PPB | 93.955 |
| VD | 0.464 | Fu | 1.556 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.411 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.338 | CYP2C19 substrate | 0.551 |
| CYP2C8 substrate | 0.736 | CYP2C9 inhibitor | 0.107 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.293 |
| CYP2D6 substrate | 0.232 | CYP2E1 substrate | 0.622 |
| CYP3A4 inhibitor | 0.265 | CYP3A4 substrate | 0.416 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.839 | CL | 0.551 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.929 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.101 |
| FDAMDD | 0.21 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.225 | IGC50 | 2.964 |
| LC50FM | 3.876 | LC50DM | 5.075 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.399 | NR-AR-LBD | 0.318 |
| NR-AhR | 0.005 | NR-Aromatase | 0.028 |
| NR-ER | 0.352 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.619 | SR-ARE | 0.054 |
| SR-ATAD5 | 0.247 | SR-HSE | 0.085 |
| SR-MMP | 0.01 | SR-p53 | 0.03 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.