Compound information
- Natural Products
- ZC2217354
- Molecular Formula
- C14H18INO2
- Molecular Weight
- 359.038226816 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(4-iodocyclohexyl)carbamate
- InChI
- InChI=1S/C14H18INO2/c15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,17)
- InChI Key
- JFTNWQVLMRFZNZ-UHFFFAOYSA-N
- SMILES
- O=C(NC1CCC(I)CC1)OCc1ccccc1
- Source
- ZINC000079436645
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 3.983 |
| LogS | -3.781 | LogD | 3.649 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.076 | Pgp substrate | 0.914 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.635 | Caco-2 | -4.542 |
| MDCK | -4.944 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 78.474 |
| VD | 1.461 | Fu | 0.763 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.958 | CYP1A2 substrate | 0.439 |
| CYP2A6 substrate | 0.671 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.709 | CYP2C19 substrate | 0.763 |
| CYP2C8 substrate | 0.533 | CYP2C9 inhibitor | 0.123 |
| CYP2C9 substrate | 0.651 | CYP2D6 inhibitor | 0.139 |
| CYP2D6 substrate | 0.385 | CYP2E1 substrate | 0.136 |
| CYP3A4 inhibitor | 0.537 | CYP3A4 substrate | 0.743 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.438 | CL | 5.042 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.206 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.104 |
| FDAMDD | 0.294 | Skin Sensitization | 0.123 |
| Carcinogenicity | 0.21 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.053 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.401 | IGC50 | 3.476 |
| LC50FM | 3.686 | LC50DM | 5.162 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.18 | NR-AR-LBD | 0.162 |
| NR-AhR | 0.003 | NR-Aromatase | 0.032 |
| NR-ER | 0.261 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.242 | SR-ARE | 0.121 |
| SR-ATAD5 | 0.344 | SR-HSE | 0.29 |
| SR-MMP | 0.024 | SR-p53 | 0.043 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.