| General Information | |
|---|---|
| ZINC ID | ZINC000028465020 |
| Molecular Weight (Da) | 335 |
| SMILES | CCCCCn1cc(C(=O)Cc2ccccc2OC)c2ccccc21 |
| Molecular Formula | C22N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.984 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 25 |
| LogP | 5.309 |
| Activity (Ki) in nM | 33.113 |
| 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 | 1.017 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.62 |
| Xlogp3 | 4.98 |
| Wlogp | 5.27 |
| Mlogp | 3.33 |
| Silicos-it log p | 5.38 |
| Consensus log p | 4.52 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 0.00357 |
| Esol solubility (mol/l) | 0.0000106 |
| Esol class | Moderately |
| Ali log s | -5.37 |
| Ali solubility (mg/ml) | 0.00142 |
| Ali solubility (mol/l) | 0.00000422 |
| Ali class | Moderately |
| Silicos-it logsw | -7.43 |
| Silicos-it solubility (mg/ml) | 0.0000124 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| 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 | 2.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.441 |
| Logd | 4.477 |
| Logp | 5.35 |
| F (20%) | 0.594 |
| F (30%) | 0.183 |
| Mdck | 1.57E-05 |
| Ppb | 0.9666 |
| Vdss | 0.81 |
| Fu | 0.017 |
| Cyp1a2-inh | 0.761 |
| Cyp1a2-sub | 0.874 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.141 |
| Cl | 10.011 |
| T12 | 0.111 |
| H-ht | 0.161 |
| Dili | 0.941 |
| Roa | 0.27 |
| Fdamdd | 0.093 |
| Skinsen | 0.103 |
| Ec | 0.003 |
| Ei | 0.12 |
| Respiratory | 0.412 |
| Bcf | 2.267 |
| Igc50 | 5.041 |
| Lc50 | 6.623 |
| Lc50dm | 5.589 |
| Nr-ar | 0.05 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.5 |
| Nr-aromatase | 0.635 |
| Nr-er | 0.543 |
| Nr-er-lbd | 0.13 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.443 |
| Sr-atad5 | 0.342 |
| Sr-hse | 0.114 |
| Sr-mmp | 0.317 |
| Sr-p53 | 0.057 |
| Vol | 370.884 |
| Dense | 0.904 |
| Flex | 0.471 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.415 |
| Synth | 1.997 |
| Fsp3 | 0.318 |
| Mce-18 | 16 |
| Natural product-likeness | -0.883 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |