| General Information | |
|---|---|
| ZINC ID | ZINC000036294634 |
| Molecular Weight (Da) | 368 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1cccnc1 |
| Molecular Formula | C25N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.951 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 5.659 |
| Activity (Ki) in nM | 23.988 |
| Polar Surface Area (PSA) | 34.89 |
| 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 | 1.09979069 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.82 |
| Xlogp3 | 5.57 |
| Wlogp | 6.12 |
| Mlogp | 3.21 |
| Silicos-it log p | 5.98 |
| Consensus log p | 4.94 |
| Esol log s | -5.73 |
| Esol solubility (mg/ml) | 0.000691 |
| Esol solubility (mol/l) | 0.00000188 |
| Esol class | Moderately |
| Ali log s | -6.06 |
| Ali solubility (mg/ml) | 0.000318 |
| Ali solubility (mol/l) | 0.00000086 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.02 |
| Silicos-it solubility (mg/ml) | 0.00000035 |
| Silicos-it solubility (mol/l) | 9.53E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.59 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.543 |
| Logd | 4.63 |
| Logp | 5.871 |
| F (20%) | 0.218 |
| F (30%) | 0.079 |
| Mdck | 1.32E-05 |
| Ppb | 0.9779 |
| Vdss | 3.132 |
| Fu | 0.0108 |
| Cyp1a2-inh | 0.935 |
| Cyp1a2-sub | 0.197 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.063 |
| Cl | 4.608 |
| T12 | 0.074 |
| H-ht | 0.09 |
| Dili | 0.956 |
| Roa | 0.159 |
| Fdamdd | 0.411 |
| Skinsen | 0.331 |
| Ec | 0.003 |
| Ei | 0.314 |
| Respiratory | 0.503 |
| Bcf | 2.547 |
| Igc50 | 5.248 |
| Lc50 | 6.379 |
| Lc50dm | 6.05 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.895 |
| Nr-aromatase | 0.975 |
| Nr-er | 0.813 |
| Nr-er-lbd | 0.666 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.884 |
| Sr-atad5 | 0.538 |
| Sr-hse | 0.757 |
| Sr-mmp | 0.815 |
| Sr-p53 | 0.289 |
| Vol | 408.513 |
| Dense | 0.901 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.291 |
| Synth | 2.295 |
| Fsp3 | 0.2 |
| Mce-18 | 20 |
| Natural product-likeness | -0.892 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |