| General Information | |
|---|---|
| ZINC ID | ZINC000028875818 |
| Molecular Weight (Da) | 454 |
| SMILES | CCCCCCC(C)(C)c1ccccc1/C=CC/C=CC/C=CCCCC(=O)N[C@H](C)CO |
| Molecular Formula | C30N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 145.826 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 33 |
| LogP | 7.821 |
| Activity (Ki) in nM | 257.04 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.834 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.5 |
| Xlogp3 | 4.98 |
| Wlogp | 7.4 |
| Mlogp | 3.23 |
| Silicos-it log p | 4.93 |
| Consensus log p | 4.34 |
| Esol log s | -4.89 |
| Esol solubility (mg/ml) | 0.00373 |
| Esol solubility (mol/l) | 0.0000128 |
| Esol class | Moderately |
| Ali log s | -5.18 |
| Ali solubility (mg/ml) | 0.00192 |
| Ali solubility (mol/l) | 0.00000659 |
| Ali class | Moderately |
| Silicos-it logsw | -6.92 |
| Silicos-it solubility (mg/ml) | 0.0000348 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.54 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.358 |
| Logd | 4.769 |
| Logp | 5.803 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 2.88E-05 |
| Ppb | 0.9923 |
| Vdss | 2.185 |
| Fu | 0.0132 |
| Cyp1a2-inh | 0.171 |
| Cyp1a2-sub | 0.746 |
| Cyp2c19-inh | 0.549 |
| Cyp2c19-sub | 0.476 |
| Cl | 5.971 |
| T12 | 0.93 |
| H-ht | 0.494 |
| Dili | 0.137 |
| Roa | 0.014 |
| Fdamdd | 0.065 |
| Skinsen | 0.939 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.72 |
| Bcf | 1.403 |
| Igc50 | 5.141 |
| Lc50 | 3.101 |
| Lc50dm | 4.459 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.004 |
| Nr-aromatase | 0.247 |
| Nr-er | 0.049 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.515 |
| Sr-are | 0.581 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.824 |
| Sr-mmp | 0.57 |
| Sr-p53 | 0.438 |
| Vol | 529.002 |
| Dense | 0.857 |
| Flex | 1.8 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.189 |
| Synth | 3.373 |
| Fsp3 | 0.567 |
| Mce-18 | 20 |
| Natural product-likeness | 0.403 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |