| General Information | |
|---|---|
| ZINC ID | ZINC000029054736 |
| Molecular Weight (Da) | 403 |
| SMILES | O=C(c1cc2c(cc1F)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1 |
| Molecular Formula | C25F1N1O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.817 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 5.498 |
| Activity (Ki) in nM | 1.2023 |
| 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 | 1.023 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.98 |
| Xlogp3 | 5.15 |
| Wlogp | 5.06 |
| Mlogp | 4.49 |
| Silicos-it log p | 5.34 |
| Consensus log p | 4.8 |
| Esol log s | -5.77 |
| Esol solubility (mg/ml) | 0.000692 |
| Esol solubility (mol/l) | 0.00000171 |
| Esol class | Moderately |
| Ali log s | -5.71 |
| Ali solubility (mg/ml) | 0.000788 |
| Ali solubility (mol/l) | 0.00000195 |
| Ali class | Moderately |
| Silicos-it logsw | -8.04 |
| Silicos-it solubility (mg/ml) | 0.00000365 |
| Silicos-it solubility (mol/l) | 9.04E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| 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 | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.109 |
| Logd | 3.255 |
| Logp | 4.142 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.67% |
| Vdss | 0.837 |
| Fu | 1.44% |
| Cyp1a2-inh | 0.158 |
| Cyp1a2-sub | 0.09 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.245 |
| Cl | 2.587 |
| T12 | 0.176 |
| H-ht | 0.927 |
| Dili | 0.947 |
| Roa | 0.21 |
| Fdamdd | 0.479 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.49 |
| Bcf | 2.264 |
| Igc50 | 4.596 |
| Lc50 | 6.552 |
| Lc50dm | 6.591 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.809 |
| Nr-aromatase | 0.403 |
| Nr-er | 0.504 |
| Nr-er-lbd | 0.201 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.422 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.776 |
| Sr-p53 | 0.696 |
| Vol | 415.244 |
| Dense | 0.971 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.609 |
| Synth | 2.406 |
| Fsp3 | 0.24 |
| Mce-18 | 62.065 |
| Natural product-likeness | -0.615 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |