| General Information | |
|---|---|
| ZINC ID | ZINC000101083526 |
| Molecular Weight (Da) | 440 |
| SMILES | COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)cn(CCN3CCOCC3)c12 |
| Molecular Formula | C26N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.855 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 3.588 |
| Activity (Ki) in nM | 12.023 |
| Polar Surface Area (PSA) | 55.73 |
| 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 | 0.77650404 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 0 |
| Xlogp3 | 3.81 |
| Wlogp | 3.55 |
| Mlogp | 2.58 |
| Silicos-it log p | 3.91 |
| Consensus log p | 2.77 |
| Esol log s | -4.71 |
| Esol solubility (mg/ml) | 8.53E-03 |
| Esol solubility (mol/l) | 1.94E-05 |
| Esol class | Moderately |
| Ali log s | -4.68 |
| Ali solubility (mg/ml) | 9.29E-03 |
| Ali solubility (mol/l) | 2.11E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 3.62E-04 |
| Silicos-it solubility (mol/l) | 8.24E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 5.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.415 |
| Logd | 4.023 |
| Logp | 4.506 |
| F (20%) | 0.814 |
| F (30%) | 0.859 |
| Mdck | 1.38E-05 |
| Ppb | 0.687 |
| Vdss | 1.563 |
| Fu | 0.3361 |
| Cyp1a2-inh | 0.062 |
| Cyp1a2-sub | 0.473 |
| Cyp2c19-inh | 0.77 |
| Cyp2c19-sub | 0.906 |
| Cl | 6.216 |
| T12 | 0.04 |
| H-ht | 0.355 |
| Dili | 0.159 |
| Roa | 0.365 |
| Fdamdd | 0.882 |
| Skinsen | 0.134 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.896 |
| Bcf | 0.937 |
| Igc50 | 3.004 |
| Lc50 | 3.575 |
| Lc50dm | 5.272 |
| Nr-ar | 0.089 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.056 |
| Nr-aromatase | 0.094 |
| Nr-er | 0.159 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.203 |
| Sr-atad5 | 0.029 |
| Sr-hse | 0.052 |
| Sr-mmp | 0.216 |
| Sr-p53 | 0.095 |
| Vol | 461.648 |
| Dense | 0.952 |
| Flex | 25 |
| Nstereo | 0.28 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.741 |
| Fsp3 | 4.361 |
| Mce-18 | 0.654 |
| Natural product-likeness | 105.349 |
| Alarm nmr | -0.233 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |