Compound information
- Natural Products
- ZC1230029
- Molecular Formula
- C18H19NO4
- Molecular Weight
- 313.131408088 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-(benzyloxycarbonylamino)-3-(p-tolyl)propanoic acid
- InChI
- InChI=1S/C18H19NO4/c1-13-7-9-14(10-8-13)11-16(17(20)21)19-18(22)23-12-15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)/t16-/m1/s1
- InChI Key
- CSDULTGTPASESO-MRXNPFEDSA-N
- SMILES
- Cc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
- Source
- ZINC000039957009
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.63 Å2 | LogP | 3.204 |
| LogS | -3.711 | LogD | 2.775 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.021 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.921 | Caco-2 | -5.231 |
| MDCK | -4.746 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.518 | PPB | 88.18 |
| VD | 0.42 | Fu | 1.322 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.028 | CYP1A2 substrate | 0.706 |
| CYP2A6 substrate | 0.259 | CYP2B6 substrate | 0.429 |
| CYP2C19 inhibitor | 0.121 | CYP2C19 substrate | 0.374 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.199 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.209 |
| CYP2D6 substrate | 0.41 | CYP2E1 substrate | 0.37 |
| CYP3A4 inhibitor | 0.18 | CYP3A4 substrate | 0.609 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.769 | CL | 0.51 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.824 |
| Mutagenicity | 0.106 | Rat Oral Acute Toxicity | 0.038 |
| FDAMDD | 0.134 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.023 | Respiratory Toxicity | 0.001 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.033 | IGC50 | 2.386 |
| LC50FM | 3.668 | LC50DM | 4.453 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.403 | NR-AR-LBD | 0.309 |
| NR-AhR | 0.006 | NR-Aromatase | 0.028 |
| NR-ER | 0.328 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.563 | SR-ARE | 0.044 |
| SR-ATAD5 | 0.243 | SR-HSE | 0.077 |
| SR-MMP | 0.009 | SR-p53 | 0.026 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.