| General Information | |
|---|---|
| ZINC ID | ZINC000095590157 |
| Molecular Weight (Da) | 370 |
| SMILES | COCCO[C@H]1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21 |
| Molecular Formula | C23N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.959 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.295 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 38.77 |
| 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 | 0.75497102 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.68 |
| Xlogp3 | 3.53 |
| Wlogp | 3.64 |
| Mlogp | 3.24 |
| Silicos-it log p | 3.81 |
| Consensus log p | 3.58 |
| Esol log s | -4.12 |
| Esol solubility (mg/ml) | 2.78E-02 |
| Esol solubility (mol/l) | 7.53E-05 |
| Esol class | Moderately |
| Ali log s | -4.03 |
| Ali solubility (mg/ml) | 3.46E-02 |
| Ali solubility (mol/l) | 9.37E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.97 |
| Silicos-it solubility (mg/ml) | 3.94E-03 |
| Silicos-it solubility (mol/l) | 1.07E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.05 |
| 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 | 5.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.771 |
| Logd | 3.551 |
| Logp | 4.243 |
| F (20%) | 0.006 |
| F (30%) | 0.013 |
| Mdck | 3.16E-05 |
| Ppb | 0.6787 |
| Vdss | 1.605 |
| Fu | 0.2082 |
| Cyp1a2-inh | 0.042 |
| Cyp1a2-sub | 0.723 |
| Cyp2c19-inh | 0.66 |
| Cyp2c19-sub | 0.901 |
| Cl | 3.687 |
| T12 | 0.022 |
| H-ht | 0.516 |
| Dili | 0.054 |
| Roa | 0.857 |
| Fdamdd | 0.393 |
| Skinsen | 0.283 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.236 |
| Bcf | 3.1 |
| Igc50 | 3.989 |
| Lc50 | 5.053 |
| Lc50dm | 5.975 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.393 |
| Nr-aromatase | 0.884 |
| Nr-er | 0.332 |
| Nr-er-lbd | 0.041 |
| Nr-ppar-gamma | 0.04 |
| Sr-are | 0.687 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.208 |
| Sr-mmp | 0.794 |
| Sr-p53 | 0.763 |
| Vol | 390.403 |
| Dense | 0.946 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.725 |
| Fsp3 | 4.232 |
| Mce-18 | 0.696 |
| Natural product-likeness | 95.333 |
| Alarm nmr | -0.466 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |