| General Information | |
|---|---|
| ZINC ID | ZINC000029055026 |
| Molecular Weight (Da) | 474 |
| SMILES | O=C(c1ccc2c(c1)O[C@](c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1 |
| Molecular Formula | C24Cl2F1N1O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.36 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 32 |
| LogP | 5.597 |
| Activity (Ki) in nM | 30.1995 |
| Polar Surface Area (PSA) | 48 |
| 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 | 1.095 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.18 |
| Xlogp3 | 5.19 |
| Wlogp | 5.21 |
| Mlogp | 4.67 |
| Silicos-it log p | 5.97 |
| Consensus log p | 5.04 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000297 |
| Esol solubility (mol/l) | 0.00000062 |
| Esol class | Poorly sol |
| Ali log s | -5.94 |
| Ali solubility (mg/ml) | 0.000539 |
| Ali solubility (mol/l) | 0.00000114 |
| Ali class | Moderately |
| Silicos-it logsw | -8.67 |
| Silicos-it solubility (mg/ml) | 0.00000102 |
| Silicos-it solubility (mol/l) | 2.14E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.342 |
| Logd | 3.618 |
| Logp | 4.701 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.59% |
| Vdss | 1.082 |
| Fu | 1.51% |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.13 |
| Cyp2c19-inh | 0.879 |
| Cyp2c19-sub | 0.247 |
| Cl | 4.754 |
| T12 | 0.225 |
| H-ht | 0.806 |
| Dili | 0.973 |
| Roa | 0.162 |
| Fdamdd | 0.174 |
| Skinsen | 0.083 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.031 |
| Bcf | 2.038 |
| Igc50 | 4.57 |
| Lc50 | 7.262 |
| Lc50dm | 7.023 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.764 |
| Nr-aromatase | 0.823 |
| Nr-er | 0.438 |
| Nr-er-lbd | 0.629 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.74 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.821 |
| Sr-p53 | 0.768 |
| Vol | 437.161 |
| Dense | 1.082 |
| Flex | 0.138 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.519 |
| Synth | 2.957 |
| Fsp3 | 0.208 |
| Mce-18 | 93.655 |
| Natural product-likeness | -1.133 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |