Compound information
- Natural Products
- ZC1707273
- Molecular Formula
- C17H23NO4
- Molecular Weight
- 305.162708216 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-(benzyloxycarbonylamino)-3-cyclohexyl-propanoic acid
- InChI
- InChI=1S/C17H23NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1
- InChI Key
- MNABZONTQXNLDT-HNNXBMFYSA-N
- SMILES
- O=C(N[C@@H](CC1CCCCC1)C(=O)O)OCc1ccccc1
- Source
- ZINC000002556687
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 3.71 |
| LogS | -3.621 | LogD | 2.774 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.002 | Pgp substrate | 0.006 |
| HIA | 0.973 | F20 % | 0.994 |
| F30 % | 0.708 | Caco-2 | -5.492 |
| MDCK | -4.788 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.927 | PPB | 87.802 |
| VD | 0.57 | Fu | 1.623 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.047 | CYP1A2 substrate | 0.54 |
| CYP2A6 substrate | 0.513 | CYP2B6 substrate | 0.515 |
| CYP2C19 inhibitor | 0.095 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.669 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.964 | CYP2D6 inhibitor | 0.097 |
| CYP2D6 substrate | 0.209 | CYP2E1 substrate | 0.21 |
| CYP3A4 inhibitor | 0.05 | CYP3A4 substrate | 0.524 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.743 | CL | 1.713 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.932 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.053 |
| FDAMDD | 0.097 | Skin Sensitization | 0.008 |
| Carcinogenicity | 0.292 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.329 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.243 | IGC50 | 3.337 |
| LC50FM | 3.778 | LC50DM | 4.826 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.252 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.004 | NR-Aromatase | 0.05 |
| NR-ER | 0.346 | NR-ER-LBD | 0.361 |
| NR-PPAR-gamma | 0.644 | SR-ARE | 0.039 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.12 |
| SR-MMP | 0.016 | SR-p53 | 0.05 |
Similar covalent drugs
No similar covalent drugs found for this compound.