| General Information | |
|---|---|
| ZINC ID | ZINC000013817360 |
| Molecular Weight (Da) | 442 |
| SMILES | COc1cccc2c(C(=O)N[C@H]3CC(C)(C)CCC3(C)C)cn(CCN3CCOCC3)c12 |
| Molecular Formula | C26N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.864 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.029 |
| Activity (Ki) in nM | 21.878 |
| 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 | 0.71788376 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.67 |
| Xlogp3 | 4.32 |
| Wlogp | 3.94 |
| Mlogp | 2.58 |
| Silicos-it log p | 4.19 |
| Consensus log p | 3.94 |
| Esol log s | -5.05 |
| Esol solubility (mg/ml) | 3.98E-03 |
| Esol solubility (mol/l) | 9.00E-06 |
| Esol class | Moderately |
| Ali log s | -5.2 |
| Ali solubility (mg/ml) | 2.76E-03 |
| Ali solubility (mol/l) | 6.25E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.43 |
| Silicos-it solubility (mg/ml) | 1.65E-04 |
| Silicos-it solubility (mol/l) | 3.73E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.93 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 4.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.345 |
| Logd | 4.349 |
| Logp | 5.23 |
| F (20%) | 0.297 |
| F (30%) | 0.016 |
| Mdck | 1.84E-05 |
| Ppb | 0.8004 |
| Vdss | 1.443 |
| Fu | 0.1763 |
| Cyp1a2-inh | 0.069 |
| Cyp1a2-sub | 0.423 |
| Cyp2c19-inh | 0.695 |
| Cyp2c19-sub | 0.908 |
| Cl | 7.174 |
| T12 | 0.04 |
| H-ht | 0.29 |
| Dili | 0.274 |
| Roa | 0.575 |
| Fdamdd | 0.171 |
| Skinsen | 0.13 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.841 |
| Bcf | 0.985 |
| Igc50 | 3.101 |
| Lc50 | 3.857 |
| Lc50dm | 4.911 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.042 |
| Nr-aromatase | 0.478 |
| Nr-er | 0.197 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.032 |
| Sr-are | 0.523 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.059 |
| Sr-mmp | 0.238 |
| Sr-p53 | 0.054 |
| Vol | 470.205 |
| Dense | 0.939 |
| Flex | 23 |
| Nstereo | 0.304 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.726 |
| Fsp3 | 3.268 |
| Mce-18 | 0.654 |
| Natural product-likeness | 90.093 |
| Alarm nmr | -0.25 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |