| General Information | |
|---|---|
| ZINC ID | ZINC000013781728 |
| Molecular Weight (Da) | 496 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)Nc3ccc(Cl)cc3)cc1OC2(C)C |
| Molecular Formula | C30Cl1N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 143.037 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 7.54 |
| Activity (Ki) in nM | 186.209 |
| Polar Surface Area (PSA) | 58.56 |
| 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 | 1.04284739 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.07 |
| Xlogp3 | 9.59 |
| Wlogp | 7.94 |
| Mlogp | 5.31 |
| Silicos-it log p | 7.23 |
| Consensus log p | 6.83 |
| Esol log s | -8.68 |
| Esol solubility (mg/ml) | 0.00000103 |
| Esol solubility (mol/l) | 2.07E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.73 |
| Ali solubility (mg/ml) | 9.18E-09 |
| Ali solubility (mol/l) | 1.85E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -9.34 |
| Silicos-it solubility (mg/ml) | 0.00000022 |
| Silicos-it solubility (mol/l) | 4.53E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.52 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 4 |
| 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 | 3 |
| Synthetic accessibility | 4.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.288 |
| Logd | 5.531 |
| Logp | 8.844 |
| F (20%) | 0.967 |
| F (30%) | 0.934 |
| Mdck | - |
| Ppb | 101.06% |
| Vdss | 5.893 |
| Fu | 1.57% |
| Cyp1a2-inh | 0.091 |
| Cyp1a2-sub | 0.786 |
| Cyp2c19-inh | 0.814 |
| Cyp2c19-sub | 0.289 |
| Cl | 3.099 |
| T12 | 0.048 |
| H-ht | 0.923 |
| Dili | 0.718 |
| Roa | 0.279 |
| Fdamdd | 0.926 |
| Skinsen | 0.676 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.882 |
| Bcf | 2.503 |
| Igc50 | 5.325 |
| Lc50 | 6.171 |
| Lc50dm | 6.4 |
| Nr-ar | 0.239 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.767 |
| Nr-aromatase | 0.868 |
| Nr-er | 0.378 |
| Nr-er-lbd | 0.359 |
| Nr-ppar-gamma | 0.836 |
| Sr-are | 0.837 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.258 |
| Sr-mmp | 0.972 |
| Sr-p53 | 0.7 |
| Vol | 524.697 |
| Dense | 0.944 |
| Flex | 0.348 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.301 |
| Synth | 3.563 |
| Fsp3 | 0.5 |
| Mce-18 | 90.222 |
| Natural product-likeness | 0.703 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |