| General Information | |
|---|---|
| ZINC ID | ZINC000013817333 |
| Molecular Weight (Da) | 411 |
| SMILES | CCCCCn1c(C)c(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c21 |
| Molecular Formula | C26N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.136 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 5.829 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 43.26 |
| 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 | 0.88647007 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.71 |
| Xlogp3 | 6.34 |
| Wlogp | 6.09 |
| Mlogp | 4.23 |
| Silicos-it log p | 5.83 |
| Consensus log p | 5.44 |
| Esol log s | -6.07 |
| Esol solubility (mg/ml) | 3.46E-04 |
| Esol solubility (mol/l) | 8.44E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 3.76E-05 |
| Ali solubility (mol/l) | 9.15E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.51 |
| Silicos-it solubility (mg/ml) | 1.27E-05 |
| Silicos-it solubility (mol/l) | 3.10E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.3 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.067 |
| Logd | 4.976 |
| Logp | 6.631 |
| F (20%) | 0.982 |
| F (30%) | 0.986 |
| Mdck | 1.42E-05 |
| Ppb | 0.9771 |
| Vdss | 1.417 |
| Fu | 0.0112 |
| Cyp1a2-inh | 0.273 |
| Cyp1a2-sub | 0.926 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.898 |
| Cl | 5.093 |
| T12 | 0.051 |
| H-ht | 0.473 |
| Dili | 0.464 |
| Roa | 0.313 |
| Fdamdd | 0.951 |
| Skinsen | 0.146 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.831 |
| Bcf | 1.592 |
| Igc50 | 5.123 |
| Lc50 | 6.332 |
| Lc50dm | 6.838 |
| Nr-ar | 0.199 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.123 |
| Nr-aromatase | 0.901 |
| Nr-er | 0.121 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.811 |
| Sr-are | 0.445 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.301 |
| Sr-mmp | 0.782 |
| Sr-p53 | 0.623 |
| Vol | 450.418 |
| Dense | 0.911 |
| Flex | 19 |
| Nstereo | 0.421 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.561 |
| Fsp3 | 4.309 |
| Mce-18 | 0.654 |
| Natural product-likeness | 89.791 |
| Alarm nmr | 0.329 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |