| General Information | |
|---|---|
| ZINC ID | ZINC000101083804 |
| Molecular Weight (Da) | 468 |
| SMILES | CCc1c(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@@]2(C)C3)c2cccc(OC)c2n1CCN1CCOCC1 |
| Molecular Formula | C28N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.279 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 4.538 |
| Activity (Ki) in nM | 102.329 |
| 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 | 0.77169442 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.68 |
| Ilogp | 0 |
| Xlogp3 | 4.65 |
| Wlogp | 4.11 |
| Mlogp | 2.98 |
| Silicos-it log p | 4.84 |
| Consensus log p | 3.32 |
| Esol log s | -5.34 |
| Esol solubility (mg/ml) | 2.15E-03 |
| Esol solubility (mol/l) | 4.60E-06 |
| Esol class | Moderately |
| Ali log s | -5.55 |
| Ali solubility (mg/ml) | 1.33E-03 |
| Ali solubility (mol/l) | 2.84E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.85 |
| Silicos-it solubility (mg/ml) | 6.65E-05 |
| Silicos-it solubility (mol/l) | 1.42E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.85 |
| 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 | 3 |
| Synthetic accessibility | 5.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.425 |
| Logd | 4.101 |
| Logp | 5.056 |
| F (20%) | 0.917 |
| F (30%) | 0.118 |
| Mdck | 1.56E-05 |
| Ppb | 0.8477 |
| Vdss | 1.502 |
| Fu | 0.0598 |
| Cyp1a2-inh | 0.108 |
| Cyp1a2-sub | 0.428 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.914 |
| Cl | 6.093 |
| T12 | 0.048 |
| H-ht | 0.64 |
| Dili | 0.34 |
| Roa | 0.776 |
| Fdamdd | 0.917 |
| Skinsen | 0.128 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.876 |
| Bcf | 1.139 |
| Igc50 | 3.493 |
| Lc50 | 4.955 |
| Lc50dm | 5.76 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.044 |
| Nr-aromatase | 0.471 |
| Nr-er | 0.202 |
| Nr-er-lbd | 0.33 |
| Nr-ppar-gamma | 0.658 |
| Sr-are | 0.168 |
| Sr-atad5 | 0.031 |
| Sr-hse | 0.394 |
| Sr-mmp | 0.26 |
| Sr-p53 | 0.733 |
| Vol | 496.24 |
| Dense | 0.942 |
| Flex | 25 |
| Nstereo | 0.32 |
| 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 | 0.652 |
| Fsp3 | 4.515 |
| Mce-18 | 0.679 |
| Natural product-likeness | 107.511 |
| Alarm nmr | -0.1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |