| General Information | |
|---|---|
| ZINC ID | ZINC000064528392 |
| Molecular Weight (Da) | 396 |
| SMILES | CC1(C)Oc2cc(C3(CCCCC#N)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21 |
| Molecular Formula | C25N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.727 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.946 |
| Activity (Ki) in nM | 2.754 |
| Polar Surface Area (PSA) | 70.32 |
| 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 | 0.794 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.27 |
| Xlogp3 | 5.18 |
| Wlogp | 5.91 |
| Mlogp | 3.43 |
| Silicos-it log p | 6 |
| Consensus log p | 4.76 |
| Esol log s | -5.38 |
| Esol solubility (mg/ml) | 0.00165 |
| Esol solubility (mol/l) | 0.00000418 |
| Esol class | Moderately |
| Ali log s | -6.4 |
| Ali solubility (mg/ml) | 0.000156 |
| Ali solubility (mol/l) | 0.00000039 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.7 |
| Silicos-it solubility (mg/ml) | 0.0000789 |
| Silicos-it solubility (mol/l) | 0.0000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.03 |
| Lipinski number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.442 |
| Logd | 4.373 |
| Logp | 5.385 |
| F (20%) | 0.985 |
| F (30%) | 0.98 |
| Mdck | 1.94E-05 |
| Ppb | 0.9698 |
| Vdss | 1.181 |
| Fu | 0.0277 |
| Cyp1a2-inh | 0.114 |
| Cyp1a2-sub | 0.925 |
| Cyp2c19-inh | 0.513 |
| Cyp2c19-sub | 0.142 |
| Cl | 2.327 |
| T12 | 0.247 |
| H-ht | 0.692 |
| Dili | 0.054 |
| Roa | 0.577 |
| Fdamdd | 0.948 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.049 |
| Respiratory | 0.958 |
| Bcf | 1.235 |
| Igc50 | 4.781 |
| Lc50 | 5.626 |
| Lc50dm | 5.43 |
| Nr-ar | 0.11 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.755 |
| Nr-aromatase | 0.712 |
| Nr-er | 0.512 |
| Nr-er-lbd | 0.184 |
| Nr-ppar-gamma | 0.966 |
| Sr-are | 0.802 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.619 |
| Sr-mmp | 0.964 |
| Sr-p53 | 0.961 |
| Vol | 428.279 |
| Dense | 0.923 |
| Flex | 0.217 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.629 |
| Synth | 3.869 |
| Fsp3 | 0.68 |
| Mce-18 | 88.095 |
| Natural product-likeness | 1.81 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |