| General Information | |
|---|---|
| ZINC ID | ZINC000003185702 |
| Molecular Weight (Da) | 419 |
| SMILES | CCn1c2ccccc2c2cc(NC(=O)C3(S(=O)(=O)c4ccccc4)CC3)ccc21 |
| Molecular Formula | C24N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.334 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.509 |
| Activity (Ki) in nM | 389.045 |
| Polar Surface Area (PSA) | 76.55 |
| 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 | 1.10442602 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.16 |
| Xlogp3 | 4.68 |
| Wlogp | 5.59 |
| Mlogp | 3.51 |
| Silicos-it log p | 3.81 |
| Consensus log p | 4.15 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 0.00147 |
| Esol solubility (mol/l) | 0.0000035 |
| Esol class | Moderately |
| Ali log s | -6.02 |
| Ali solubility (mg/ml) | 0.000404 |
| Ali solubility (mol/l) | 0.00000096 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.09 |
| Silicos-it solubility (mg/ml) | 0.00000339 |
| Silicos-it solubility (mol/l) | 8.09E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.53 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.781 |
| Logd | 3.782 |
| Logp | 4.404 |
| F (20%) | 0.173 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 97.92% |
| Vdss | 0.701 |
| Fu | 0.76% |
| Cyp1a2-inh | 0.446 |
| Cyp1a2-sub | 0.483 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.446 |
| Cl | 3.574 |
| T12 | 0.053 |
| H-ht | 0.498 |
| Dili | 0.967 |
| Roa | 0.263 |
| Fdamdd | 0.923 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.879 |
| Bcf | 0.755 |
| Igc50 | 4.07 |
| Lc50 | 4.741 |
| Lc50dm | 5.035 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.23 |
| Nr-ahr | 0.949 |
| Nr-aromatase | 0.649 |
| Nr-er | 0.711 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.487 |
| Sr-are | 0.832 |
| Sr-atad5 | 0.045 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.878 |
| Vol | 421.386 |
| Dense | 0.992 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.508 |
| Synth | 2.295 |
| Fsp3 | 0.208 |
| Mce-18 | 64 |
| Natural product-likeness | -1.261 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |