Compound information
- Natural Products
- ZC842375
- Molecular Formula
- C13H17NO4
- Molecular Weight
- 251.115758024 g/mol
- Structure
-
- IUPAC Name
- (3S)-3-(benzyloxycarbonylamino)pentanoic acid
- InChI
- InChI=1S/C13H17NO4/c1-2-11(8-12(15)16)14-13(17)18-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1
- InChI Key
- FVBDPMBKPSHZGD-NSHDSACASA-N
- SMILES
- CC[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
- Source
- ZINC000067794710
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| 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 | 1.904 |
| LogS | -2.148 | LogD | 1.18 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.0 | Pgp substrate | 0.002 |
| HIA | 0.474 | F20 % | 0.994 |
| F30 % | 0.245 | Caco-2 | -5.544 |
| MDCK | -4.636 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.938 | PPB | 81.613 |
| VD | 0.454 | Fu | 0.405 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.304 | CYP1A2 substrate | 0.56 |
| CYP2A6 substrate | 0.405 | CYP2B6 substrate | 0.544 |
| CYP2C19 inhibitor | 0.02 | CYP2C19 substrate | 0.815 |
| CYP2C8 substrate | 0.763 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.666 | CYP2E1 substrate | 0.196 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.902 | CL | 5.045 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.41 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.036 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.232 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.23 | IGC50 | 1.999 |
| LC50FM | 3.361 | LC50DM | 4.149 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.003 | NR-Aromatase | 0.039 |
| NR-ER | 0.278 | NR-ER-LBD | 0.284 |
| NR-PPAR-gamma | 0.285 | SR-ARE | 0.025 |
| SR-ATAD5 | 0.275 | SR-HSE | 0.089 |
| SR-MMP | 0.007 | SR-p53 | 0.015 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.