Compound information
- Natural Products
- ZC2083798
- Molecular Formula
- C14H19FN2O
- Molecular Weight
- 250.148141448 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)azocane-1-carboxamide
- InChI
- InChI=1S/C14H19FN2O/c15-12-7-6-8-13(11-12)16-14(18)17-9-4-2-1-3-5-10-17/h6-8,11H,1-5,9-10H2,(H,16,18)
- InChI Key
- MNYHNOUVHNZGQL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCCCCCC1
- Source
- ZINC000020515055
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 3.923 |
| LogS | -3.994 | LogD | 3.681 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.097 | Pgp substrate | 0.121 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.826 | Caco-2 | -4.615 |
| MDCK | -5.002 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.775 | PPB | 84.476 |
| VD | 0.895 | Fu | 1.0 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.582 | CYP1A2 substrate | 0.689 |
| CYP2A6 substrate | 0.725 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.956 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.678 | CYP2C9 inhibitor | 0.23 |
| CYP2C9 substrate | 0.079 | CYP2D6 inhibitor | 0.35 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.937 |
| CYP3A4 inhibitor | 0.375 | CYP3A4 substrate | 0.845 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.477 | CL | 5.216 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.921 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.132 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.052 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.279 | Respiratory Toxicity | 0.405 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.285 | IGC50 | 3.901 |
| LC50FM | 4.64 | LC50DM | 5.568 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.238 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.78 | NR-Aromatase | 0.366 |
| NR-ER | 0.449 | NR-ER-LBD | 0.319 |
| NR-PPAR-gamma | 0.43 | SR-ARE | 0.788 |
| SR-ATAD5 | 0.467 | SR-HSE | 0.166 |
| SR-MMP | 0.727 | SR-p53 | 0.107 |
Similar covalent drugs
No similar covalent drugs found for this compound.