| General Information | |
|---|---|
| ZINC ID | ZINC000040913724 |
| Molecular Weight (Da) | 420 |
| SMILES | CC(=O)Nc1cccc(C(C)(C)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)c1 |
| Molecular Formula | C27N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.843 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 5.326 |
| Activity (Ki) in nM | 13.8038 |
| 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 | 0.979 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.44 |
| Ilogp | 4.4 |
| Xlogp3 | 7.55 |
| Wlogp | 6.1 |
| Mlogp | 4.27 |
| Silicos-it log p | 5.49 |
| Consensus log p | 5.56 |
| Esol log s | -7.22 |
| Esol solubility (mg/ml) | 0.0000253 |
| Esol solubility (mol/l) | 6.02E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.62 |
| Ali solubility (mg/ml) | 0.00000102 |
| Ali solubility (mol/l) | 2.42E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.57 |
| Silicos-it solubility (mg/ml) | 0.0000112 |
| Silicos-it solubility (mol/l) | 2.67E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.5 |
| 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 | 4.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.066 |
| Logd | 4.556 |
| Logp | 7.212 |
| F (20%) | 0.995 |
| F (30%) | 0.978 |
| Mdck | - |
| Ppb | 100.07% |
| Vdss | 7.016 |
| Fu | 3.00% |
| Cyp1a2-inh | 0.115 |
| Cyp1a2-sub | 0.893 |
| Cyp2c19-inh | 0.885 |
| Cyp2c19-sub | 0.747 |
| Cl | 1.575 |
| T12 | 0.127 |
| H-ht | 0.87 |
| Dili | 0.377 |
| Roa | 0.051 |
| Fdamdd | 0.949 |
| Skinsen | 0.642 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.835 |
| Bcf | 1.742 |
| Igc50 | 4.651 |
| Lc50 | 5.811 |
| Lc50dm | 5.997 |
| Nr-ar | 0.165 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.792 |
| Nr-aromatase | 0.794 |
| Nr-er | 0.353 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.409 |
| Sr-are | 0.787 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.468 |
| Sr-mmp | 0.952 |
| Sr-p53 | 0.669 |
| Vol | 457.598 |
| Dense | 0.916 |
| Flex | 0.174 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.575 |
| Synth | 3.569 |
| Fsp3 | 0.444 |
| Mce-18 | 91.179 |
| Natural product-likeness | 0.861 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |