| General Information | |
|---|---|
| ZINC ID | ZINC000040891707 |
| Molecular Weight (Da) | 388 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(C#N)c3)cc1OC2(C)C |
| Molecular Formula | C26N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.499 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 6.085 |
| Activity (Ki) in nM | 2.6915 |
| Polar Surface Area (PSA) | 53.25 |
| 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 | 1.03 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.92 |
| Xlogp3 | 8.09 |
| Wlogp | 6.2 |
| Mlogp | 4.25 |
| Silicos-it log p | 5.85 |
| Consensus log p | 5.66 |
| Esol log s | -7.51 |
| Esol solubility (mg/ml) | 0.0000119 |
| Esol solubility (mol/l) | 3.07E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.06 |
| Ali solubility (mg/ml) | 0.00000033 |
| Ali solubility (mol/l) | 8.62E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.3 |
| Silicos-it solubility (mg/ml) | 0.0000194 |
| Silicos-it solubility (mol/l) | 0.00000005 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.92 |
| 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 | 4.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.56 |
| Logd | 4.984 |
| Logp | 7.468 |
| F (20%) | 0.925 |
| F (30%) | 0.911 |
| Mdck | - |
| Ppb | 100.96% |
| Vdss | 4.407 |
| Fu | 0.84% |
| Cyp1a2-inh | 0.201 |
| Cyp1a2-sub | 0.767 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.4 |
| Cl | 3.771 |
| T12 | 0.067 |
| H-ht | 0.941 |
| Dili | 0.235 |
| Roa | 0.13 |
| Fdamdd | 0.963 |
| Skinsen | 0.209 |
| Ec | 0.004 |
| Ei | 0.306 |
| Respiratory | 0.843 |
| Bcf | 2.662 |
| Igc50 | 5.064 |
| Lc50 | 6.154 |
| Lc50dm | 6.352 |
| Nr-ar | 0.088 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.096 |
| Nr-aromatase | 0.85 |
| Nr-er | 0.379 |
| Nr-er-lbd | 0.61 |
| Nr-ppar-gamma | 0.803 |
| Sr-are | 0.787 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.195 |
| Sr-mmp | 0.965 |
| Sr-p53 | 0.776 |
| Vol | 428.875 |
| Dense | 0.903 |
| Flex | 0.087 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.624 |
| Synth | 3.687 |
| Fsp3 | 0.423 |
| Mce-18 | 88.297 |
| Natural product-likeness | 0.972 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |