| General Information | |
|---|---|
| ZINC ID | ZINC000066263982 |
| Molecular Weight (Da) | 463 |
| SMILES | CCCCCn1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(=O)cc1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl1F3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.498 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 6.903 |
| Activity (Ki) in nM | 158.489 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.08125054 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.44 |
| Xlogp3 | 6.26 |
| Wlogp | 7.59 |
| Mlogp | 4.22 |
| Silicos-it log p | 6.53 |
| Consensus log p | 5.81 |
| Esol log s | -6.48 |
| Esol solubility (mg/ml) | 1.55E-04 |
| Esol solubility (mol/l) | 3.34E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.12 |
| Ali solubility (mg/ml) | 3.51E-05 |
| Ali solubility (mol/l) | 7.58E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.51 |
| Silicos-it solubility (mg/ml) | 1.42E-07 |
| Silicos-it solubility (mol/l) | 3.08E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.68 |
| 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 | 3 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.826 |
| Logd | 4.282 |
| Logp | 5.984 |
| F (20%) | 0.004 |
| F (30%) | 0.31 |
| Mdck | 7.65E-06 |
| Ppb | 0.9938 |
| Vdss | 2.003 |
| Fu | 0.0066 |
| Cyp1a2-inh | 0.375 |
| Cyp1a2-sub | 0.459 |
| Cyp2c19-inh | 0.804 |
| Cyp2c19-sub | 0.063 |
| Cl | 2.997 |
| T12 | 0.019 |
| H-ht | 0.716 |
| Dili | 0.935 |
| Roa | 0.36 |
| Fdamdd | 0.902 |
| Skinsen | 0.058 |
| Ec | 0.003 |
| Ei | 0.068 |
| Respiratory | 0.555 |
| Bcf | 1.48 |
| Igc50 | 5.218 |
| Lc50 | 6.259 |
| Lc50dm | 6.731 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.867 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.538 |
| Nr-er-lbd | 0.081 |
| Nr-ppar-gamma | 0.727 |
| Sr-are | 0.883 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.558 |
| Sr-mmp | 0.955 |
| Sr-p53 | 0.889 |
| Vol | 444.614 |
| Dense | 1.039 |
| Flex | 20 |
| Nstereo | 0.45 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.4 |
| Fsp3 | 2.371 |
| Mce-18 | 0.25 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.219 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |