| General Information | |
|---|---|
| ZINC ID | ZINC000045373468 |
| Molecular Weight (Da) | 380 |
| SMILES | CCCCCCC(C)(C)c1cc(C#N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C26N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.715 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 7.601 |
| Activity (Ki) in nM | 5.248 |
| Polar Surface Area (PSA) | 33.02 |
| 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 | 1.008 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 5 |
| Xlogp3 | 9.15 |
| Wlogp | 7.42 |
| Mlogp | 5.1 |
| Silicos-it log p | 7.22 |
| Consensus log p | 6.78 |
| Esol log s | -7.72 |
| Esol solubility (mg/ml) | 0.00000723 |
| Esol solubility (mol/l) | 0.00000001 |
| Esol class | Poorly sol |
| Ali log s | -9.74 |
| Ali solubility (mg/ml) | 6.91E-08 |
| Ali solubility (mol/l) | 1.82E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.78 |
| Silicos-it solubility (mg/ml) | 0.00000636 |
| Silicos-it solubility (mol/l) | 1.67E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.12 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.428 |
| Logd | 6.052 |
| Logp | 9.188 |
| F (20%) | 0.997 |
| F (30%) | 0.989 |
| Mdck | 1.01E-05 |
| Ppb | 1.0078 |
| Vdss | 5.246 |
| Fu | 0.025 |
| Cyp1a2-inh | 0.116 |
| Cyp1a2-sub | 0.885 |
| Cyp2c19-inh | 0.804 |
| Cyp2c19-sub | 0.898 |
| Cl | 3.417 |
| T12 | 0.028 |
| H-ht | 0.968 |
| Dili | 0.39 |
| Roa | 0.185 |
| Fdamdd | 0.97 |
| Skinsen | 0.045 |
| Ec | 0.006 |
| Ei | 0.134 |
| Respiratory | 0.842 |
| Bcf | 3.477 |
| Igc50 | 5.323 |
| Lc50 | 7.358 |
| Lc50dm | 6.965 |
| Nr-ar | 0.136 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.056 |
| Nr-aromatase | 0.698 |
| Nr-er | 0.311 |
| Nr-er-lbd | 0.434 |
| Nr-ppar-gamma | 0.102 |
| Sr-are | 0.441 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.058 |
| Sr-mmp | 0.878 |
| Sr-p53 | 0.358 |
| Vol | 436.551 |
| Dense | 0.869 |
| Flex | 0.353 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.38 |
| Synth | 3.78 |
| Fsp3 | 0.654 |
| Mce-18 | 71.116 |
| Natural product-likeness | 1.216 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |