| General Information | |
|---|---|
| ZINC ID | ZINC000096938374 |
| Molecular Weight (Da) | 498 |
| SMILES | O=C(OCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21)N1CCS(=O)(=O)CC1 |
| Molecular Formula | C26N3O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.79 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 3.815 |
| Activity (Ki) in nM | 72.444 |
| Polar Surface Area (PSA) | 97.3 |
| 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 | 0.815 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.42 |
| Xlogp3 | 2.99 |
| Wlogp | 4 |
| Mlogp | 2.61 |
| Silicos-it log p | 2.74 |
| Consensus log p | 3.15 |
| Esol log s | -4.56 |
| Esol solubility (mg/ml) | 0.0138 |
| Esol solubility (mol/l) | 0.0000278 |
| Esol class | Moderately |
| Ali log s | -4.7 |
| Ali solubility (mg/ml) | 0.00999 |
| Ali solubility (mol/l) | 0.0000201 |
| Ali class | Moderately |
| Silicos-it logsw | -5.91 |
| Silicos-it solubility (mg/ml) | 0.000619 |
| Silicos-it solubility (mol/l) | 0.00000124 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.21 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.221 |
| Logd | 2.228 |
| Logp | 2.657 |
| F (20%) | 0.975 |
| F (30%) | 0.415 |
| Mdck | 3.74E-05 |
| Ppb | 0.8891 |
| Vdss | 1.714 |
| Fu | 0.1032 |
| Cyp1a2-inh | 0.221 |
| Cyp1a2-sub | 0.513 |
| Cyp2c19-inh | 0.31 |
| Cyp2c19-sub | 0.332 |
| Cl | 3.599 |
| T12 | 0.288 |
| H-ht | 0.886 |
| Dili | 0.892 |
| Roa | 0.247 |
| Fdamdd | 0.348 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.094 |
| Bcf | 0.413 |
| Igc50 | 4.146 |
| Lc50 | 4.581 |
| Lc50dm | 4.609 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.584 |
| Nr-aromatase | 0.329 |
| Nr-er | 0.266 |
| Nr-er-lbd | 0.72 |
| Nr-ppar-gamma | 0.097 |
| Sr-are | 0.878 |
| Sr-atad5 | 0.152 |
| Sr-hse | 0.242 |
| Sr-mmp | 0.171 |
| Sr-p53 | 0.842 |
| Vol | 489.829 |
| Dense | 1.015 |
| Flex | 0.258 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.502 |
| Synth | 2.548 |
| Fsp3 | 0.462 |
| Mce-18 | 69.263 |
| Natural product-likeness | -1.306 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |