| General Information | |
|---|---|
| ZINC ID | ZINC000066098020 |
| Molecular Weight (Da) | 371 |
| SMILES | Cc1c(Cl)ccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12 |
| Molecular Formula | C21Cl1N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.757 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 4.124 |
| Activity (Ki) in nM | 25.704 |
| Polar Surface Area (PSA) | 61.96 |
| 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 | 0.94757533 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.52 |
| Ilogp | 2.76 |
| Xlogp3 | 4.71 |
| Wlogp | 4.19 |
| Mlogp | 3.27 |
| Silicos-it log p | 5 |
| Consensus log p | 3.98 |
| Esol log s | -5.19 |
| Esol solubility (mg/ml) | 2.38E-03 |
| Esol solubility (mol/l) | 6.41E-06 |
| Esol class | Moderately |
| Ali log s | -5.74 |
| Ali solubility (mg/ml) | 6.75E-04 |
| Ali solubility (mol/l) | 1.82E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.62 |
| Silicos-it solubility (mg/ml) | 8.84E-05 |
| Silicos-it solubility (mol/l) | 2.38E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| 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 | 4.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.259 |
| Logd | 3.815 |
| Logp | 4.78 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | 3.43E-05 |
| Ppb | 0.9374 |
| Vdss | 0.847 |
| Fu | 0.0169 |
| Cyp1a2-inh | 0.575 |
| Cyp1a2-sub | 0.154 |
| Cyp2c19-inh | 0.85 |
| Cyp2c19-sub | 0.065 |
| Cl | 1.8 |
| T12 | 0.034 |
| H-ht | 0.703 |
| Dili | 0.239 |
| Roa | 0.207 |
| Fdamdd | 0.366 |
| Skinsen | 0.203 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.265 |
| Bcf | 2.441 |
| Igc50 | 4.503 |
| Lc50 | 5.588 |
| Lc50dm | 6.244 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.956 |
| Nr-aromatase | 0.744 |
| Nr-er | 0.202 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.034 |
| Sr-are | 0.738 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.938 |
| Sr-mmp | 0.625 |
| Sr-p53 | 0.815 |
| Vol | 367.956 |
| Dense | 1.006 |
| Flex | 25 |
| Nstereo | 0.12 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.832 |
| Fsp3 | 3.746 |
| Mce-18 | 0.524 |
| Natural product-likeness | 73.5 |
| Alarm nmr | -0.756 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |