| General Information | |
|---|---|
| ZINC ID | ZINC000013679514 |
| Molecular Weight (Da) | 368 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC#N)cc1OC2(C)C |
| Molecular Formula | C24N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.085 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 5.97 |
| Activity (Ki) in nM | 0.3631 |
| 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 | 0.96 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.05 |
| Xlogp3 | 7.85 |
| Wlogp | 6.36 |
| Mlogp | 4.07 |
| Silicos-it log p | 5.8 |
| Consensus log p | 5.63 |
| Esol log s | -6.9 |
| Esol solubility (mg/ml) | 0.0000464 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -8.82 |
| Ali solubility (mg/ml) | 0.00000056 |
| Ali solubility (mol/l) | 1.53E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.42 |
| Silicos-it solubility (mg/ml) | 0.00014 |
| Silicos-it solubility (mol/l) | 0.00000038 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.97 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.843 |
| Logd | 5.088 |
| Logp | 7.493 |
| F (20%) | 0.994 |
| F (30%) | 0.908 |
| Mdck | - |
| Ppb | 99.40% |
| Vdss | 5.577 |
| Fu | 2.92% |
| Cyp1a2-inh | 0.125 |
| Cyp1a2-sub | 0.789 |
| Cyp2c19-inh | 0.695 |
| Cyp2c19-sub | 0.429 |
| Cl | 3.205 |
| T12 | 0.099 |
| H-ht | 0.865 |
| Dili | 0.122 |
| Roa | 0.268 |
| Fdamdd | 0.951 |
| Skinsen | 0.269 |
| Ec | 0.014 |
| Ei | 0.437 |
| Respiratory | 0.937 |
| Bcf | 2.751 |
| Igc50 | 5.072 |
| Lc50 | 6.211 |
| Lc50dm | 6.284 |
| Nr-ar | 0.137 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.149 |
| Nr-aromatase | 0.826 |
| Nr-er | 0.142 |
| Nr-er-lbd | 0.234 |
| Nr-ppar-gamma | 0.569 |
| Sr-are | 0.686 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.131 |
| Sr-mmp | 0.957 |
| Sr-p53 | 0.535 |
| Vol | 410.749 |
| Dense | 0.894 |
| Flex | 0.294 |
| 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 | 0.486 |
| Synth | 3.826 |
| Fsp3 | 0.625 |
| Mce-18 | 71.641 |
| Natural product-likeness | 1.598 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |