| General Information | |
|---|---|
| ZINC ID | ZINC000002459802 |
| Molecular Weight (Da) | 407 |
| SMILES | CCCCNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2c1C |
| Molecular Formula | C21N2O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.836 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.03 |
| Activity (Ki) in nM | 9332.543 |
| 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 | 0.99108964 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.03 |
| Xlogp3 | 4.42 |
| Wlogp | 4.64 |
| Mlogp | 2.18 |
| Silicos-it log p | 3.24 |
| Consensus log p | 3.7 |
| Esol log s | -4.92 |
| Esol solubility (mg/ml) | 0.00488 |
| Esol solubility (mol/l) | 0.000012 |
| Esol class | Moderately |
| Ali log s | -5.99 |
| Ali solubility (mg/ml) | 0.00042 |
| Ali solubility (mol/l) | 0.00000103 |
| Ali class | Moderately |
| Silicos-it logsw | -6.16 |
| Silicos-it solubility (mg/ml) | 0.000285 |
| Silicos-it solubility (mol/l) | 0.0000007 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 4.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.114 |
| Logd | 4.422 |
| Logp | 4.996 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | 2.37E-05 |
| Ppb | 0.9798 |
| Vdss | 0.85 |
| Fu | 0.0388 |
| Cyp1a2-inh | 0.708 |
| Cyp1a2-sub | 0.777 |
| Cyp2c19-inh | 0.938 |
| Cyp2c19-sub | 0.779 |
| Cl | 7.848 |
| T12 | 0.071 |
| H-ht | 0.991 |
| Dili | 0.991 |
| Roa | 0.218 |
| Fdamdd | 0.883 |
| Skinsen | 0.132 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.113 |
| Bcf | 1.183 |
| Igc50 | 4.52 |
| Lc50 | 5.543 |
| Lc50dm | 4.426 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.408 |
| Nr-aromatase | 0.936 |
| Nr-er | 0.122 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.635 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.692 |
| Sr-p53 | 0.022 |
| Vol | 408.584 |
| Dense | 0.994 |
| Flex | 0.368 |
| 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 | 0.737 |
| Synth | 3.07 |
| Fsp3 | 0.571 |
| Mce-18 | 69.364 |
| Natural product-likeness | -1.464 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |