| General Information | |
|---|---|
| ZINC ID | ZINC000027753780 |
| Molecular Weight (Da) | 384 |
| SMILES | CC(=O)NCCC/C=C/Cc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21 |
| Molecular Formula | C24N1O3 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.193 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.602 |
| Activity (Ki) in nM | 16.5959 |
| 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 | 0.762 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.2 |
| Xlogp3 | 5.86 |
| Wlogp | 5.02 |
| Mlogp | 3.55 |
| Silicos-it log p | 5.21 |
| Consensus log p | 4.77 |
| Esol log s | -5.61 |
| Esol solubility (mg/ml) | 0.00095 |
| Esol solubility (mol/l) | 0.00000248 |
| Esol class | Moderately |
| Ali log s | -6.86 |
| Ali solubility (mg/ml) | 0.0000527 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.97 |
| Silicos-it solubility (mg/ml) | 0.000407 |
| Silicos-it solubility (mol/l) | 0.00000106 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.48 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 4.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.277 |
| Logd | 3.793 |
| Logp | 5.858 |
| F (20%) | 0.996 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 98.99% |
| Vdss | 4.807 |
| Fu | 1.32% |
| Cyp1a2-inh | 0.316 |
| Cyp1a2-sub | 0.309 |
| Cyp2c19-inh | 0.764 |
| Cyp2c19-sub | 0.653 |
| Cl | 3.623 |
| T12 | 0.415 |
| H-ht | 0.845 |
| Dili | 0.135 |
| Roa | 0.101 |
| Fdamdd | 0.921 |
| Skinsen | 0.524 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.856 |
| Bcf | 0.636 |
| Igc50 | 4.012 |
| Lc50 | 4.826 |
| Lc50dm | 5.364 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.021 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.419 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.059 |
| Sr-are | 0.482 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.537 |
| Sr-mmp | 0.706 |
| Sr-p53 | 0.05 |
| Vol | 419.539 |
| Dense | 0.914 |
| Flex | 0.389 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.536 |
| Synth | 3.764 |
| Fsp3 | 0.542 |
| Mce-18 | 65.405 |
| Natural product-likeness | 2.038 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |