Compound information
- Natural Products
- ZC1715240
- Molecular Formula
- C18H19NO4
- Molecular Weight
- 313.131408088 g/mol
- Structure
-
- IUPAC Name
- (3S)-3-(benzyloxycarbonylamino)-3-(p-tolyl)propanoic acid
- InChI
- InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)16(11-17(20)21)19-18(22)23-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)/t16-/m0/s1
- InChI Key
- WBZAYRKYQNSAIP-INIZCTEOSA-N
- SMILES
- Cc1ccc([C@H](CC(=O)O)NC(=O)OCc2ccccc2)cc1
- Source
- ZINC000003884496
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 | 3.049 |
| LogS | -3.833 | LogD | 2.638 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.006 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.395 | Caco-2 | -5.015 |
| MDCK | -4.709 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.18 | PPB | 98.321 |
| VD | 0.318 | Fu | 1.528 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.033 | CYP1A2 substrate | 0.713 |
| CYP2A6 substrate | 0.283 | CYP2B6 substrate | 0.401 |
| CYP2C19 inhibitor | 0.15 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.856 | CYP2C9 inhibitor | 0.554 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.098 |
| CYP2D6 substrate | 0.609 | CYP2E1 substrate | 0.202 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.718 | CL | 2.165 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.928 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.102 |
| FDAMDD | 0.313 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.321 | IGC50 | 2.426 |
| LC50FM | 3.486 | LC50DM | 4.565 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.209 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.004 | NR-Aromatase | 0.045 |
| NR-ER | 0.297 | NR-ER-LBD | 0.321 |
| NR-PPAR-gamma | 0.617 | SR-ARE | 0.035 |
| SR-ATAD5 | 0.354 | SR-HSE | 0.095 |
| SR-MMP | 0.009 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.