| General Information | |
|---|---|
| ZINC ID | ZINC000028864389 |
| Molecular Weight (Da) | 464 |
| SMILES | C[C@@]12CC3CC(NC(=O)c4cn(CCN5CCOCC5)c5ccccc5c4=O)(C1)C[C@](C)(C3)C2 |
| Molecular Formula | C28N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.441 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 3.707 |
| Activity (Ki) in nM | 218.776 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.7501989 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.05 |
| Xlogp3 | 4.31 |
| Wlogp | 3.43 |
| Mlogp | 2.6 |
| Silicos-it log p | 4.49 |
| Consensus log p | 3.78 |
| Esol log s | -5.25 |
| Esol solubility (mg/ml) | 2.60E-03 |
| Esol solubility (mol/l) | 5.61E-06 |
| Esol class | Moderately |
| Ali log s | -5.36 |
| Ali solubility (mg/ml) | 2.03E-03 |
| Ali solubility (mol/l) | 4.38E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.92 |
| Silicos-it solubility (mg/ml) | 5.60E-05 |
| Silicos-it solubility (mol/l) | 1.21E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.07 |
| 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 | 5.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.896 |
| Logd | 2.999 |
| Logp | 3.724 |
| F (20%) | 0.029 |
| F (30%) | 0.056 |
| Mdck | 2.18E-05 |
| Ppb | 0.4512 |
| Vdss | 3.399 |
| Fu | 0.5336 |
| Cyp1a2-inh | 0.018 |
| Cyp1a2-sub | 0.821 |
| Cyp2c19-inh | 0.139 |
| Cyp2c19-sub | 0.859 |
| Cl | 1.743 |
| T12 | 0.017 |
| H-ht | 0.879 |
| Dili | 0.443 |
| Roa | 0.563 |
| Fdamdd | 0.961 |
| Skinsen | 0.804 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.145 |
| Bcf | 0.48 |
| Igc50 | 2.08 |
| Lc50 | 2.542 |
| Lc50dm | 5.442 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.68 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.166 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.392 |
| Sr-atad5 | 0.08 |
| Sr-hse | 0.282 |
| Sr-mmp | 0.32 |
| Sr-p53 | 0.822 |
| Vol | 485.048 |
| Dense | 0.955 |
| Flex | 31 |
| Nstereo | 0.194 |
| Nongenotoxic carcinogenicity | 4 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.732 |
| Fsp3 | 4.973 |
| Mce-18 | 0.643 |
| Natural product-likeness | 126.304 |
| Alarm nmr | -1.129 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |