| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000049047226 |
| Molecular Weight (Da) | 449 |
| SMILES | CC1(C)C[C@@](C)(O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C23Cl3N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000049047226 |
| Molar Refractivity | 118.068 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 6.756 |
| Activity (Ki) in nM | 2951.209 |
| Polar Surface Area (PSA) | 42.35 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000049047226 |
| 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 | + |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 0.989 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.08 |
| Xlogp3 | 6.41 |
| Wlogp | 7.04 |
| Mlogp | 5.11 |
| Silicos-it log p | 7.32 |
| Consensus log p | 5.99 |
| Esol log s | -6.99 |
| Esol solubility (mg/ml) | 0.0000461 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.09 |
| Ali solubility (mg/ml) | 0.0000363 |
| Ali solubility (mol/l) | 8.09E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.92 |
| Silicos-it solubility (mg/ml) | 5.42E-08 |
| Silicos-it solubility (mol/l) | 1.21E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.49 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.99 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -7.43 |
| Logd | 4.373 |
| Logp | 6.627 |
| F (20%) | 0.003 |
| F (30%) | 0.059 |
| Mdck | 6.97E-06 |
| Ppb | 1.0118 |
| Vdss | 1.174 |
| Fu | 0.0118 |
| Cyp1a2-inh | 0.549 |
| Cyp1a2-sub | 0.473 |
| Cyp2c19-inh | 0.712 |
| Cyp2c19-sub | 0.067 |
| Cl | 4.46 |
| T12 | 0.034 |
| H-ht | 0.484 |
| Dili | 0.938 |
| Roa | 0.191 |
| Fdamdd | 0.165 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.008 |
| Bcf | 4.285 |
| Igc50 | 5.236 |
| Lc50 | 6.948 |
| Lc50dm | 6.244 |
| Nr-ar | 0.056 |
| Nr-ar-lbd | 0.302 |
| Nr-ahr | 0.731 |
| Nr-aromatase | 0.861 |
| Nr-er | 0.501 |
| Nr-er-lbd | 0.777 |
| Nr-ppar-gamma | 0.544 |
| Sr-are | 0.881 |
| Sr-atad5 | 0.092 |
| Sr-hse | 0.519 |
| Sr-mmp | 0.94 |
| Sr-p53 | 0.872 |
| Vol | 422.621 |
| Dense | 1.058 |
| Flex | 0.087 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.453 |
| Synth | 3.187 |
| Fsp3 | 0.261 |
| Mce-18 | 86.586 |
| Natural product-likeness | -0.114 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |