| General Information | |
|---|---|
| ZINC ID | ZINC000009673202 |
| Molecular Weight (Da) | 459 |
| SMILES | Cc1c(C(=O)NCc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc12 |
| Molecular Formula | C24F1N2O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.792 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 4.491 |
| Activity (Ki) in nM | 3981.072 |
| 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 | 0.877 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.03 |
| Xlogp3 | 4.76 |
| Wlogp | 5.45 |
| Mlogp | 2.98 |
| Silicos-it log p | 3.95 |
| Consensus log p | 4.23 |
| Esol log s | -5.63 |
| Esol solubility (mg/ml) | 0.00107 |
| Esol solubility (mol/l) | 0.00000233 |
| Esol class | Moderately |
| Ali log s | -6.34 |
| Ali solubility (mg/ml) | 0.00021 |
| Ali solubility (mol/l) | 0.00000045 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.71 |
| Silicos-it solubility (mg/ml) | 0.00000904 |
| Silicos-it solubility (mol/l) | 1.97E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.72 |
| 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 | 4.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.392 |
| Logd | 4.444 |
| Logp | 5.174 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 2.09E-05 |
| Ppb | 0.9939 |
| Vdss | 0.816 |
| Fu | 0.0177 |
| Cyp1a2-inh | 0.577 |
| Cyp1a2-sub | 0.565 |
| Cyp2c19-inh | 0.936 |
| Cyp2c19-sub | 0.396 |
| Cl | 6.772 |
| T12 | 0.033 |
| H-ht | 0.994 |
| Dili | 0.991 |
| Roa | 0.286 |
| Fdamdd | 0.952 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.065 |
| Bcf | 1.311 |
| Igc50 | 4.673 |
| Lc50 | 5.667 |
| Lc50dm | 6.222 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.535 |
| Nr-aromatase | 0.905 |
| Nr-er | 0.146 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.037 |
| Sr-are | 0.754 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.747 |
| Sr-p53 | 0.011 |
| Vol | 450.074 |
| Dense | 1.018 |
| Flex | 0.24 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.612 |
| Synth | 3.049 |
| Fsp3 | 0.375 |
| Mce-18 | 85.879 |
| Natural product-likeness | -1.694 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |