| General Information | |
|---|---|
| ZINC ID | ZINC000096905992 |
| Molecular Weight (Da) | 339 |
| SMILES | CCCCn1cc(C(=O)Cc2ccc(F)cc2)c2cccc(OC)c21 |
| Molecular Formula | C21F1N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.6 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 5.059 |
| Activity (Ki) in nM | 389.045 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 1.01758897 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.75 |
| Xlogp3 | 4.54 |
| Wlogp | 5.43 |
| Mlogp | 3.49 |
| Silicos-it log p | 5.41 |
| Consensus log p | 4.52 |
| Esol log s | -4.79 |
| Esol solubility (mg/ml) | 0.00555 |
| Esol solubility (mol/l) | 0.0000163 |
| Esol class | Moderately |
| Ali log s | -4.92 |
| Ali solubility (mg/ml) | 0.0041 |
| Ali solubility (mol/l) | 0.0000121 |
| Ali class | Moderately |
| Silicos-it logsw | -7.3 |
| Silicos-it solubility (mg/ml) | 0.0000169 |
| Silicos-it solubility (mol/l) | 4.97E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.15 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.567 |
| Logd | 4.355 |
| Logp | 4.951 |
| F (20%) | 0.005 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 96.92% |
| Vdss | 0.767 |
| Fu | 1.36% |
| Cyp1a2-inh | 0.553 |
| Cyp1a2-sub | 0.923 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.12 |
| Cl | 10.38 |
| T12 | 0.066 |
| H-ht | 0.363 |
| Dili | 0.926 |
| Roa | 0.266 |
| Fdamdd | 0.623 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.082 |
| Respiratory | 0.537 |
| Bcf | 2.097 |
| Igc50 | 5.009 |
| Lc50 | 6.667 |
| Lc50dm | 7.108 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.358 |
| Nr-aromatase | 0.635 |
| Nr-er | 0.223 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.189 |
| Sr-are | 0.549 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.1 |
| Sr-mmp | 0.284 |
| Sr-p53 | 0.055 |
| Vol | 359.656 |
| Dense | 0.943 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.566 |
| Synth | 2.126 |
| Fsp3 | 0.286 |
| Mce-18 | 17 |
| Natural product-likeness | -0.884 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |