| General Information | |
|---|---|
| ZINC ID | ZINC000013470876 |
| Molecular Weight (Da) | 397 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCc1cccn1C |
| Molecular Formula | C26N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.7 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 29 |
| LogP | 6.751 |
| Activity (Ki) in nM | 70.795 |
| Polar Surface Area (PSA) | 34.03 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.75197088 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.16 |
| Xlogp3 | 4.62 |
| Wlogp | 6.64 |
| Mlogp | 4.6 |
| Silicos-it log p | 4.86 |
| Consensus log p | 4.66 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 0.000852 |
| Esol solubility (mol/l) | 0.0000018 |
| Esol class | Moderately |
| Ali log s | -5.69 |
| Ali solubility (mg/ml) | 0.000966 |
| Ali solubility (mol/l) | 0.00000205 |
| Ali class | Moderately |
| Silicos-it logsw | -7.91 |
| Silicos-it solubility (mg/ml) | 0.00000582 |
| Silicos-it solubility (mol/l) | 1.23E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.9 |
| Lipinski number of violations | 1 |
| 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 | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.842 |
| Logd | 3.186 |
| Logp | 2.423 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 5.44E-05 |
| Ppb | 0.9879 |
| Vdss | 2.514 |
| Fu | 0.0123 |
| Cyp1a2-inh | 0.235 |
| Cyp1a2-sub | 0.946 |
| Cyp2c19-inh | 0.709 |
| Cyp2c19-sub | 0.661 |
| Cl | 3.85 |
| T12 | 0.942 |
| H-ht | 0.16 |
| Dili | 0.013 |
| Roa | 0.004 |
| Fdamdd | 0.496 |
| Skinsen | 0.956 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.802 |
| Bcf | 1.355 |
| Igc50 | 5.077 |
| Lc50 | 2.528 |
| Lc50dm | 4.128 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.091 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.882 |
| Sr-are | 0.69 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.919 |
| Sr-mmp | 0.362 |
| Sr-p53 | 0.008 |
| Vol | 462.024 |
| Dense | 0.858 |
| 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 | 0 |
| Toxicophores | 1 |
| Qed | 0.242 |
| Synth | 2.932 |
| Fsp3 | 0.5 |
| Mce-18 | 6 |
| Natural product-likeness | -0.079 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |