| General Information | |
|---|---|
| ZINC ID | ZINC000058569094 |
| Molecular Weight (Da) | 461 |
| SMILES | CCCCCn1cc(C(=O)N[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2cc(-c3ccco3)ccc21 |
| Molecular Formula | C29N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.563 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 6.264 |
| Activity (Ki) in nM | 2.399 |
| Polar Surface Area (PSA) | 64.24 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.90043902 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.37 |
| Xlogp3 | 6.67 |
| Wlogp | 6.4 |
| Mlogp | 3.42 |
| Silicos-it log p | 6.29 |
| Consensus log p | 5.43 |
| Esol log s | -6.7 |
| Esol solubility (mg/ml) | 0.0000927 |
| Esol solubility (mol/l) | 0.0000002 |
| Esol class | Poorly sol |
| Ali log s | -7.82 |
| Ali solubility (mg/ml) | 0.00000694 |
| Ali solubility (mol/l) | 1.51E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9 |
| Silicos-it solubility (mg/ml) | 0.00000046 |
| Silicos-it solubility (mol/l) | 9.98E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.37 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.677 |
| Logd | 4.631 |
| Logp | 6.729 |
| F (20%) | 0.514 |
| F (30%) | 0.985 |
| Mdck | 1.75E-05 |
| Ppb | 0.9761 |
| Vdss | 2.749 |
| Fu | 0.0332 |
| Cyp1a2-inh | 0.142 |
| Cyp1a2-sub | 0.316 |
| Cyp2c19-inh | 0.749 |
| Cyp2c19-sub | 0.07 |
| Cl | 3.159 |
| T12 | 0.025 |
| H-ht | 0.364 |
| Dili | 0.455 |
| Roa | 0.472 |
| Fdamdd | 0.952 |
| Skinsen | 0.189 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.822 |
| Bcf | 2.348 |
| Igc50 | 5.277 |
| Lc50 | 6.507 |
| Lc50dm | 6.847 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.38 |
| Nr-aromatase | 0.916 |
| Nr-er | 0.472 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.31 |
| Sr-are | 0.73 |
| Sr-atad5 | 0.302 |
| Sr-hse | 0.715 |
| Sr-mmp | 0.782 |
| Sr-p53 | 0.608 |
| Vol | 494.63 |
| Dense | 0.931 |
| Flex | 0.308 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.415 |
| Synth | 4.37 |
| Fsp3 | 0.517 |
| Mce-18 | 102.864 |
| Natural product-likeness | -0.277 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |