| General Information | |
|---|---|
| ZINC ID | ZINC000045371956 |
| Molecular Weight (Da) | 416 |
| SMILES | CCCCCc1cc2c(c(C(=O)NC(CO)CO)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2 |
| Molecular Formula | C25N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.483 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 4.51 |
| Activity (Ki) in nM | 1995.262 |
| Polar Surface Area (PSA) | 78.79 |
| 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 | 0.62444067 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.94 |
| Xlogp3 | 5.3 |
| Wlogp | 4.11 |
| Mlogp | 3.01 |
| Silicos-it log p | 5.03 |
| Consensus log p | 4.28 |
| Esol log s | -5.31 |
| Esol solubility (mg/ml) | 2.04E-03 |
| Esol solubility (mol/l) | 4.90E-06 |
| Esol class | Moderately |
| Ali log s | -6.71 |
| Ali solubility (mg/ml) | 8.19E-05 |
| Ali solubility (mol/l) | 1.97E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.14 |
| Silicos-it solubility (mg/ml) | 3.01E-04 |
| Silicos-it solubility (mol/l) | 7.24E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.07 |
| 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 | 3 |
| Synthetic accessibility | 4.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.703 |
| Logd | 3.951 |
| Logp | 5.683 |
| F (20%) | 0.74 |
| F (30%) | 0.008 |
| Mdck | 1.48E-05 |
| Ppb | 0.9776 |
| Vdss | 0.933 |
| Fu | 0.0241 |
| Cyp1a2-inh | 0.111 |
| Cyp1a2-sub | 0.385 |
| Cyp2c19-inh | 0.664 |
| Cyp2c19-sub | 0.654 |
| Cl | 3.586 |
| T12 | 0.252 |
| H-ht | 0.929 |
| Dili | 0.38 |
| Roa | 0.103 |
| Fdamdd | 0.857 |
| Skinsen | 0.082 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.15 |
| Bcf | 0.803 |
| Igc50 | 4.284 |
| Lc50 | 6.341 |
| Lc50dm | 5.722 |
| Nr-ar | 0.199 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.574 |
| Nr-aromatase | 0.82 |
| Nr-er | 0.136 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.373 |
| Sr-are | 0.44 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.346 |
| Sr-mmp | 0.817 |
| Sr-p53 | 0.644 |
| Vol | 448.262 |
| Dense | 0.926 |
| Flex | 17 |
| Nstereo | 0.529 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.441 |
| Fsp3 | 3.655 |
| Mce-18 | 0.64 |
| Natural product-likeness | 68.122 |
| Alarm nmr | 1.333 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |