| General Information | |
|---|---|
| ZINC ID | ZINC000058575471 |
| Molecular Weight (Da) | 412 |
| SMILES | CC1(C)Oc2cc(CNC3C4CC5CC(C4)CC3C5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21 |
| Molecular Formula | C26N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.968 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 4.33 |
| Activity (Ki) in nM | 7585.776 |
| Polar Surface Area (PSA) | 61.72 |
| 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 | 0.28220325 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 4.09 |
| Xlogp3 | 4.22 |
| Wlogp | 4.57 |
| Mlogp | 3.81 |
| Silicos-it log p | 3.8 |
| Consensus log p | 4.1 |
| Esol log s | -5 |
| Esol solubility (mg/ml) | 4.11E-03 |
| Esol solubility (mol/l) | 9.99E-06 |
| Esol class | Moderately |
| Ali log s | -5.23 |
| Ali solubility (mg/ml) | 2.44E-03 |
| Ali solubility (mol/l) | 5.94E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.98 |
| Silicos-it solubility (mg/ml) | 4.28E-03 |
| Silicos-it solubility (mol/l) | 1.04E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| 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 | 2 |
| Synthetic accessibility | 6.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.165 |
| Logd | 4.482 |
| Logp | 5.359 |
| F (20%) | 0.014 |
| F (30%) | 0.026 |
| Mdck | 2.06E-05 |
| Ppb | 0.6694 |
| Vdss | 2.307 |
| Fu | 0.1975 |
| Cyp1a2-inh | 0.034 |
| Cyp1a2-sub | 0.625 |
| Cyp2c19-inh | 0.79 |
| Cyp2c19-sub | 0.774 |
| Cl | 7.136 |
| T12 | 0.104 |
| H-ht | 0.953 |
| Dili | 0.067 |
| Roa | 0.209 |
| Fdamdd | 0.852 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.832 |
| Bcf | 3.323 |
| Igc50 | 5.097 |
| Lc50 | 6.303 |
| Lc50dm | 6.541 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.111 |
| Nr-aromatase | 0.328 |
| Nr-er | 0.136 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.171 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.742 |
| Sr-mmp | 0.895 |
| Sr-p53 | 0.015 |
| Vol | 436.371 |
| Dense | 0.942 |
| Flex | 28 |
| Nstereo | 0.107 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.673 |
| Fsp3 | 4.989 |
| Mce-18 | 0.769 |
| Natural product-likeness | 123.391 |
| Alarm nmr | 1.274 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |