| General Information | |
|---|---|
| ZINC ID | ZINC000036294914 |
| Molecular Weight (Da) | 251 |
| SMILES | CCCCCCC/C=C/C=C/C(=O)NCC(C)C |
| Molecular Formula | C16N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 81.352 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 18 |
| LogP | 4.764 |
| Activity (Ki) in nM | 52.481 |
| Polar Surface Area (PSA) | 29.1 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | - |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | + |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.979 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.69 |
| Ilogp | 4.06 |
| Xlogp3 | 5.48 |
| Wlogp | 4.23 |
| Mlogp | 3.58 |
| Silicos-it log p | 4.55 |
| Consensus log p | 4.38 |
| Esol log s | -4.13 |
| Esol solubility (mg/ml) | 0.0188 |
| Esol solubility (mol/l) | 0.000075 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 0.000356 |
| Ali solubility (mol/l) | 0.00000142 |
| Ali class | Moderately |
| Silicos-it logsw | -4.11 |
| Silicos-it solubility (mg/ml) | 0.0196 |
| Silicos-it solubility (mol/l) | 0.0000778 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.94 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.498 |
| Logd | 4.399 |
| Logp | 4.547 |
| F (20%) | 0.009 |
| F (30%) | 0.036 |
| Mdck | 2.18E-05 |
| Ppb | 0.9662 |
| Vdss | 0.775 |
| Fu | 0.0329 |
| Cyp1a2-inh | 0.767 |
| Cyp1a2-sub | 0.565 |
| Cyp2c19-inh | 0.759 |
| Cyp2c19-sub | 0.808 |
| Cl | 6.373 |
| T12 | 0.665 |
| H-ht | 0.35 |
| Dili | 0.017 |
| Roa | 0.511 |
| Fdamdd | 0.78 |
| Skinsen | 0.968 |
| Ec | 0.055 |
| Ei | 0.698 |
| Respiratory | 0.926 |
| Bcf | 0.887 |
| Igc50 | 4.077 |
| Lc50 | 4.714 |
| Lc50dm | 4.742 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.031 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.081 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.573 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.901 |
| Sr-mmp | 0.022 |
| Sr-p53 | 0.955 |
| Vol | 297.17 |
| Dense | 0.845 |
| Flex | 3.667 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.457 |
| Synth | 2.525 |
| Fsp3 | 0.688 |
| Mce-18 | 0 |
| Natural product-likeness | 0.991 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |