| General Information | |
|---|---|
| ZINC ID | ZINC000009673161 |
| Molecular Weight (Da) | 433 |
| SMILES | Cc1c(C(=O)N2CCCCCC2)oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc12 |
| Molecular Formula | C23N2O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.602 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 4.281 |
| Activity (Ki) in nM | 4897.788 |
| Polar Surface Area (PSA) | 79.21 |
| 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 | 0.93096911 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.85 |
| Xlogp3 | 4.55 |
| Wlogp | 4.74 |
| Mlogp | 2.61 |
| Silicos-it log p | 3.13 |
| Consensus log p | 3.78 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.00195 |
| Esol solubility (mol/l) | 0.0000045 |
| Esol class | Moderately |
| Ali log s | -5.94 |
| Ali solubility (mg/ml) | 0.000501 |
| Ali solubility (mol/l) | 0.00000116 |
| Ali class | Moderately |
| Silicos-it logsw | -5.48 |
| Silicos-it solubility (mg/ml) | 0.00143 |
| Silicos-it solubility (mol/l) | 0.0000033 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.71 |
| 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 | -6.569 |
| Logd | 4.102 |
| Logp | 5.104 |
| F (20%) | 0.015 |
| F (30%) | 0.003 |
| Mdck | 2.38E-05 |
| Ppb | 0.9878 |
| Vdss | 1.039 |
| Fu | 0.0299 |
| Cyp1a2-inh | 0.419 |
| Cyp1a2-sub | 0.819 |
| Cyp2c19-inh | 0.923 |
| Cyp2c19-sub | 0.729 |
| Cl | 4.845 |
| T12 | 0.053 |
| H-ht | 0.997 |
| Dili | 0.99 |
| Roa | 0.224 |
| Fdamdd | 0.454 |
| Skinsen | 0.112 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.105 |
| Bcf | 1.124 |
| Igc50 | 4.553 |
| Lc50 | 5.565 |
| Lc50dm | 3.956 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.191 |
| Nr-aromatase | 0.449 |
| Nr-er | 0.136 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.745 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.149 |
| Sr-mmp | 0.634 |
| Sr-p53 | 0.013 |
| Vol | 434.619 |
| Dense | 0.994 |
| Flex | 0.154 |
| 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 | 0.72 |
| Synth | 3.102 |
| Fsp3 | 0.609 |
| Mce-18 | 89.865 |
| Natural product-likeness | -1.415 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |