| General Information | |
|---|---|
| ZINC ID | ZINC000009673181 |
| Molecular Weight (Da) | 433 |
| SMILES | Cc1c(C(=O)NC2CCCCC2)oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc12 |
| Molecular Formula | C23N2O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.976 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 4.56 |
| Activity (Ki) in nM | 107.152 |
| Polar Surface Area (PSA) | 88 |
| 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 | 1.00356221 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.38 |
| Xlogp3 | 4.98 |
| Wlogp | 5.17 |
| Mlogp | 2.61 |
| Silicos-it log p | 3.23 |
| Consensus log p | 4.07 |
| Esol log s | -5.55 |
| Esol solubility (mg/ml) | 0.00122 |
| Esol solubility (mol/l) | 0.00000281 |
| Esol class | Moderately |
| Ali log s | -6.57 |
| Ali solubility (mg/ml) | 0.000117 |
| Ali solubility (mol/l) | 0.00000027 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.97 |
| Silicos-it solubility (mg/ml) | 0.000468 |
| Silicos-it solubility (mol/l) | 0.00000108 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| 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 | 4.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.459 |
| Logd | 4.613 |
| Logp | 5.562 |
| F (20%) | 0.004 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.47% |
| Vdss | 1.231 |
| Fu | 2.58% |
| Cyp1a2-inh | 0.527 |
| Cyp1a2-sub | 0.506 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.542 |
| Cl | 5.454 |
| T12 | 0.034 |
| H-ht | 0.993 |
| Dili | 0.988 |
| Roa | 0.736 |
| Fdamdd | 0.901 |
| Skinsen | 0.124 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.363 |
| Bcf | 1.131 |
| Igc50 | 4.643 |
| Lc50 | 5.354 |
| Lc50dm | 4.503 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.501 |
| Nr-aromatase | 0.946 |
| Nr-er | 0.156 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.1 |
| Sr-are | 0.703 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.118 |
| Sr-mmp | 0.817 |
| Sr-p53 | 0.066 |
| Vol | 434.619 |
| Dense | 0.994 |
| Flex | 0.2 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.773 |
| Synth | 3.122 |
| Fsp3 | 0.609 |
| Mce-18 | 89.865 |
| Natural product-likeness | -1.392 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |