| General Information | |
|---|---|
| ZINC ID | ZINC000029054440 |
| Molecular Weight (Da) | 490 |
| SMILES | O=C(c1cc2c(cc1F)O[C@](c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCCCC1 |
| Molecular Formula | C25Cl2F2N1O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.643 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 33 |
| LogP | 7.032 |
| Activity (Ki) in nM | 3.9811 |
| Polar Surface Area (PSA) | 38.77 |
| 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 | 1.038 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.45 |
| Xlogp3 | 6.51 |
| Wlogp | 6.92 |
| Mlogp | 5.8 |
| Silicos-it log p | 7.03 |
| Consensus log p | 6.14 |
| Esol log s | -7.12 |
| Esol solubility (mg/ml) | 0.0000371 |
| Esol solubility (mol/l) | 7.57E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.12 |
| Ali solubility (mg/ml) | 0.0000371 |
| Ali solubility (mol/l) | 7.57E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.47 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.40E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.67 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.871 |
| Logd | 3.846 |
| Logp | 5.966 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.24% |
| Vdss | 1.025 |
| Fu | 1.64% |
| Cyp1a2-inh | 0.138 |
| Cyp1a2-sub | 0.238 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.202 |
| Cl | 4.485 |
| T12 | 0.066 |
| H-ht | 0.952 |
| Dili | 0.954 |
| Roa | 0.152 |
| Fdamdd | 0.355 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.761 |
| Bcf | 3.07 |
| Igc50 | 5.084 |
| Lc50 | 7.646 |
| Lc50dm | 7.49 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.74 |
| Nr-aromatase | 0.771 |
| Nr-er | 0.343 |
| Nr-er-lbd | 0.262 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.748 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.909 |
| Sr-p53 | 0.777 |
| Vol | 451.734 |
| Dense | 1.083 |
| Flex | 0.138 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.417 |
| Synth | 3.049 |
| Fsp3 | 0.24 |
| Mce-18 | 98.226 |
| Natural product-likeness | -0.909 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |