| General Information | |
|---|---|
| ZINC ID | ZINC000096282637 |
| Molecular Weight (Da) | 398 |
| SMILES | CC/C=CC/C=CC/C=CCCCCCCCC(=O)NCc1cccc(OC)c1 |
| Molecular Formula | C26N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.43 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 29 |
| LogP | 7.117 |
| Activity (Ki) in nM | 8709.64 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | 0.96557819 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.59 |
| Xlogp3 | 3.06 |
| Wlogp | 6.75 |
| Mlogp | 1.97 |
| Silicos-it log p | 5.03 |
| Consensus log p | 3.39 |
| Esol log s | -4.11 |
| Esol solubility (mg/ml) | 0.0332 |
| Esol solubility (mol/l) | 0.0000775 |
| Esol class | Moderately |
| Ali log s | -4.93 |
| Ali solubility (mg/ml) | 0.00504 |
| Ali solubility (mol/l) | 0.0000118 |
| Ali class | Moderately |
| Silicos-it logsw | -6.47 |
| Silicos-it solubility (mg/ml) | 0.000144 |
| Silicos-it solubility (mol/l) | 0.00000033 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.74 |
| 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 | 2 |
| Synthetic accessibility | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.104 |
| Logd | 4.126 |
| Logp | 4.156 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.73% |
| Vdss | 2.369 |
| Fu | 0.78% |
| Cyp1a2-inh | 0.259 |
| Cyp1a2-sub | 0.96 |
| Cyp2c19-inh | 0.786 |
| Cyp2c19-sub | 0.644 |
| Cl | 5.435 |
| T12 | 0.924 |
| H-ht | 0.359 |
| Dili | 0.028 |
| Roa | 0.016 |
| Fdamdd | 0.243 |
| Skinsen | 0.959 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.545 |
| Bcf | 1.436 |
| Igc50 | 5.265 |
| Lc50 | 2.523 |
| Lc50dm | 4.485 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.004 |
| Nr-aromatase | 0.031 |
| Nr-er | 0.166 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.608 |
| Sr-are | 0.609 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.847 |
| Sr-mmp | 0.371 |
| Sr-p53 | 0.012 |
| Vol | 459.818 |
| Dense | 0.864 |
| Flex | 1.7 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.243 |
| Synth | 2.496 |
| Fsp3 | 0.5 |
| Mce-18 | 6 |
| Natural product-likeness | 0.222 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |