| General Information | |
|---|---|
| ZINC ID | ZINC000299827838 |
| Molecular Weight (Da) | 474 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCNC(=O)C2CC2)c1 |
| Molecular Formula | C30N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.395 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 34 |
| LogP | 9.014 |
| Activity (Ki) in nM | 2089.3 |
| Polar Surface Area (PSA) | 58.56 |
| 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 | 0.859 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 6 |
| Xlogp3 | 9.83 |
| Wlogp | 7.99 |
| Mlogp | 4.91 |
| Silicos-it log p | 8.86 |
| Consensus log p | 7.52 |
| Esol log s | -7.71 |
| Esol solubility (mg/ml) | 0.00000914 |
| Esol solubility (mol/l) | 1.93E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.98 |
| Ali solubility (mg/ml) | 4.94E-09 |
| Ali solubility (mol/l) | 1.04E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -9.7 |
| Silicos-it solubility (mg/ml) | 9.45E-08 |
| Silicos-it solubility (mol/l) | 2.00E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.21 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.577 |
| Logd | 5.205 |
| Logp | 9.104 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 98.93% |
| Vdss | 2.787 |
| Fu | 1.14% |
| Cyp1a2-inh | 0.066 |
| Cyp1a2-sub | 0.397 |
| Cyp2c19-inh | 0.479 |
| Cyp2c19-sub | 0.099 |
| Cl | 5.409 |
| T12 | 0.061 |
| H-ht | 0.214 |
| Dili | 0.08 |
| Roa | 0.073 |
| Fdamdd | 0.291 |
| Skinsen | 0.964 |
| Ec | 0.004 |
| Ei | 0.071 |
| Respiratory | 0.887 |
| Bcf | 1.239 |
| Igc50 | 5.831 |
| Lc50 | 4.133 |
| Lc50dm | 5.923 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.069 |
| Nr-aromatase | 0.429 |
| Nr-er | 0.687 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.228 |
| Sr-are | 0.809 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.783 |
| Sr-mmp | 0.967 |
| Sr-p53 | 0.126 |
| Vol | 537.145 |
| Dense | 0.881 |
| Flex | 2.1 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.188 |
| Synth | 2.483 |
| Fsp3 | 0.767 |
| Mce-18 | 29.585 |
| Natural product-likeness | -0.171 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |