| General Information | |
|---|---|
| ZINC ID | ZINC000004826900 |
| Molecular Weight (Da) | 419 |
| SMILES | Cc1c(C(=O)NC2CCCC2)oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc12 |
| Molecular Formula | C22N2O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.375 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.104 |
| Activity (Ki) in nM | 7413.102 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.909487 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 4.08 |
| Xlogp3 | 4.44 |
| Wlogp | 4.78 |
| Mlogp | 2.4 |
| Silicos-it log p | 2.99 |
| Consensus log p | 3.74 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 0.00309 |
| Esol solubility (mol/l) | 0.00000738 |
| Esol class | Moderately |
| Ali log s | -6.01 |
| Ali solubility (mg/ml) | 0.000412 |
| Ali solubility (mol/l) | 0.00000098 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.7 |
| Silicos-it solubility (mg/ml) | 0.000835 |
| Silicos-it solubility (mol/l) | 0.000002 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.7 |
| 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 | 4.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.217 |
| Logd | 4.221 |
| Logp | 5.064 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | 2.06E-05 |
| Ppb | 0.9901 |
| Vdss | 1.198 |
| Fu | 0.0215 |
| Cyp1a2-inh | 0.576 |
| Cyp1a2-sub | 0.415 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.612 |
| Cl | 4.995 |
| T12 | 0.055 |
| H-ht | 0.995 |
| Dili | 0.991 |
| Roa | 0.752 |
| Fdamdd | 0.876 |
| Skinsen | 0.17 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.222 |
| Bcf | 1.057 |
| Igc50 | 4.307 |
| Lc50 | 5.498 |
| Lc50dm | 4.382 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.265 |
| Nr-aromatase | 0.862 |
| Nr-er | 0.146 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.031 |
| Sr-are | 0.673 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.051 |
| Sr-mmp | 0.739 |
| Sr-p53 | 0.047 |
| Vol | 417.323 |
| Dense | 1.002 |
| Flex | 0.208 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.811 |
| Synth | 3.112 |
| Fsp3 | 0.591 |
| Mce-18 | 89.286 |
| Natural product-likeness | -1.428 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |