| General Information | |
|---|---|
| ZINC ID | ZINC000013781725 |
| Molecular Weight (Da) | 414 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)N(C)C)cc1OC2(C)C |
| Molecular Formula | C26N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.351 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.505 |
| Activity (Ki) in nM | 0.8511 |
| Polar Surface Area (PSA) | 49.77 |
| 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 | 0.75 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.32 |
| Xlogp3 | 7.59 |
| Wlogp | 5.93 |
| Mlogp | 4.04 |
| Silicos-it log p | 5.44 |
| Consensus log p | 5.46 |
| Esol log s | -6.87 |
| Esol solubility (mg/ml) | 0.0000555 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -8.47 |
| Ali solubility (mg/ml) | 0.00000139 |
| Ali solubility (mol/l) | 3.37E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.35 |
| Silicos-it solubility (mg/ml) | 0.000183 |
| Silicos-it solubility (mol/l) | 0.00000044 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.43 |
| 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 | 4.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.532 |
| Logd | 4.706 |
| Logp | 7.227 |
| F (20%) | 0.98 |
| F (30%) | 0.984 |
| Mdck | - |
| Ppb | 97.12% |
| Vdss | 4.843 |
| Fu | 3.89% |
| Cyp1a2-inh | 0.084 |
| Cyp1a2-sub | 0.814 |
| Cyp2c19-inh | 0.754 |
| Cyp2c19-sub | 0.934 |
| Cl | 5.372 |
| T12 | 0.094 |
| H-ht | 0.818 |
| Dili | 0.091 |
| Roa | 0.246 |
| Fdamdd | 0.895 |
| Skinsen | 0.54 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.556 |
| Bcf | 1.624 |
| Igc50 | 4.851 |
| Lc50 | 5.731 |
| Lc50dm | 5.883 |
| Nr-ar | 0.167 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.111 |
| Nr-aromatase | 0.736 |
| Nr-er | 0.209 |
| Nr-er-lbd | 0.413 |
| Nr-ppar-gamma | 0.785 |
| Sr-are | 0.807 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.116 |
| Sr-mmp | 0.942 |
| Sr-p53 | 0.419 |
| Vol | 456.768 |
| Dense | 0.905 |
| Flex | 0.412 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.464 |
| Synth | 3.747 |
| Fsp3 | 0.654 |
| Mce-18 | 77.581 |
| Natural product-likeness | 1.219 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |