| General Information | |
|---|---|
| ZINC ID | ZINC000045498081 |
| Molecular Weight (Da) | 424 |
| SMILES | CC(C)CCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1 |
| Molecular Formula | C24N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.857 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 30 |
| LogP | 5.394 |
| Activity (Ki) in nM | 575.44 |
| Polar Surface Area (PSA) | 88.02 |
| 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 | 0.857 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 4.44 |
| Xlogp3 | 5.54 |
| Wlogp | 4.82 |
| Mlogp | 2.73 |
| Silicos-it log p | 5.79 |
| Consensus log p | 4.66 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 0.00598 |
| Esol solubility (mol/l) | 0.0000141 |
| Esol class | Moderately |
| Ali log s | -7.15 |
| Ali solubility (mg/ml) | 0.0000301 |
| Ali solubility (mol/l) | 0.00000007 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.12 |
| Silicos-it solubility (mg/ml) | 0.0000322 |
| Silicos-it solubility (mol/l) | 0.00000007 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.95 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.119 |
| Logd | 4.108 |
| Logp | 5.223 |
| F (20%) | 1 |
| F (30%) | 0.994 |
| Mdck | 3.07E-05 |
| Ppb | 0.9669 |
| Vdss | 0.695 |
| Fu | 0.0351 |
| Cyp1a2-inh | 0.395 |
| Cyp1a2-sub | 0.18 |
| Cyp2c19-inh | 0.764 |
| Cyp2c19-sub | 0.098 |
| Cl | 11.243 |
| T12 | 0.662 |
| H-ht | 0.119 |
| Dili | 0.031 |
| Roa | 0.014 |
| Fdamdd | 0.052 |
| Skinsen | 0.943 |
| Ec | 0.003 |
| Ei | 0.081 |
| Respiratory | 0.036 |
| Bcf | 0.81 |
| Igc50 | 5.063 |
| Lc50 | 4.827 |
| Lc50dm | 4.586 |
| Nr-ar | 0.076 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.758 |
| Nr-aromatase | 0.556 |
| Nr-er | 0.801 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.708 |
| Sr-atad5 | 0.217 |
| Sr-hse | 0.706 |
| Sr-mmp | 0.9 |
| Sr-p53 | 0.869 |
| Vol | 459.506 |
| Dense | 0.921 |
| Flex | 2.714 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.295 |
| Synth | 2.329 |
| Fsp3 | 0.708 |
| Mce-18 | 8 |
| Natural product-likeness | -0.015 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |