| General Information | |
|---|---|
| ZINC ID | ZINC000013517584 |
| Molecular Weight (Da) | 398 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCc1ccoc1 |
| Molecular Formula | C26N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.684 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 29 |
| LogP | 6.662 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 42.24 |
| 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 | 0.7324599 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.25 |
| Xlogp3 | 0.8 |
| Wlogp | 7.08 |
| Mlogp | 0.51 |
| Silicos-it log p | 0.28 |
| Consensus log p | 1.04 |
| Esol log s | -2.56 |
| Esol solubility (mg/ml) | 1.11E+00 |
| Esol solubility (mol/l) | 2.78E-03 |
| Esol class | Soluble |
| Ali log s | -2.93 |
| Ali solubility (mg/ml) | 4.72E-01 |
| Ali solubility (mol/l) | 1.18E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -2.91 |
| Silicos-it solubility (mg/ml) | 4.94E-01 |
| Silicos-it solubility (mol/l) | 1.24E-03 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.16 |
| 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 | 4.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.56 |
| Logd | 3.661 |
| Logp | 2.95 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 8.85E-05 |
| Ppb | 1.0039 |
| Vdss | 4.634 |
| Fu | 0.0071 |
| Cyp1a2-inh | 0.274 |
| Cyp1a2-sub | 0.861 |
| Cyp2c19-inh | 0.728 |
| Cyp2c19-sub | 0.069 |
| Cl | 4.351 |
| T12 | 0.933 |
| H-ht | 0.173 |
| Dili | 0.015 |
| Roa | 0.015 |
| Fdamdd | 0.674 |
| Skinsen | 0.938 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.938 |
| Bcf | 1.385 |
| Igc50 | 5.099 |
| Lc50 | 2.859 |
| Lc50dm | 4.338 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.004 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.374 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.916 |
| Sr-are | 0.793 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.871 |
| Sr-mmp | 0.462 |
| Sr-p53 | 0.104 |
| Vol | 459.818 |
| Dense | 0.864 |
| Flex | 10 |
| Nstereo | 1.8 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.225 |
| Fsp3 | 2.947 |
| Mce-18 | 0.5 |
| Natural product-likeness | 5 |
| Alarm nmr | 0.66 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |