Compound information
- Natural Products
- NACP171897
- Molecular Formula
- C15H19NO4
- Molecular Weight
- 277.131408088 g/mol
- Structure
-
- IUPAC Name
- 4-(benzyloxycarbonylamino)cyclohexanecarboxylic acid
- InChI
- InChI=1S/C15H19NO4/c17-14(18)12-6-8-13(9-7-12)16-15(19)20-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,19)(H,17,18)
- InChI Key
- ZVMICQYOGWAOSU-UHFFFAOYSA-N
- SMILES
- O=C(OCC=1C=CC=CC1)NC2CCC(C(=O)O)CC2
- CAS
- 220851-34-3
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Benzyloxycarbonyls
- Source
- CNP0043805
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.63 Å2 | LogP | 2.479 |
| LogS | -3.191 | LogD | 1.523 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.004 | Pgp substrate | 0.434 |
| HIA | 0.968 | F20 % | 0.995 |
| F30 % | 0.902 | Caco-2 | -4.926 |
| MDCK | -5.53 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.958 | PPB | 84.383 |
| VD | 0.433 | Fu | 0.882 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.307 |
| CYP2A6 substrate | 0.493 | CYP2B6 substrate | 0.575 |
| CYP2C19 inhibitor | 0.041 | CYP2C19 substrate | 0.508 |
| CYP2C8 substrate | 0.49 | CYP2C9 inhibitor | 0.034 |
| CYP2C9 substrate | 0.742 | CYP2D6 inhibitor | 0.202 |
| CYP2D6 substrate | 0.182 | CYP2E1 substrate | 0.197 |
| CYP3A4 inhibitor | 0.073 | CYP3A4 substrate | 0.147 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.577 | CL | 1.243 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.538 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.154 |
| FDAMDD | 0.103 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.153 | IGC50 | 2.035 |
| LC50FM | 3.453 | LC50DM | 4.38 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.254 | NR-AR-LBD | 0.282 |
| NR-AhR | 0.003 | NR-Aromatase | 0.045 |
| NR-ER | 0.284 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.561 | SR-ARE | 0.038 |
| SR-ATAD5 | 0.309 | SR-HSE | 0.13 |
| SR-MMP | 0.011 | SR-p53 | 0.026 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.