| General Information | |
|---|---|
| ZINC ID | ZINC000028822125 |
| Molecular Weight (Da) | 311 |
| SMILES | CCCCCCC(C)(C)c1ccc(-c2ccccc2N)c(O)c1 |
| Molecular Formula | C21N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.26 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 23 |
| LogP | 6.016 |
| Activity (Ki) in nM | 16.982 |
| Polar Surface Area (PSA) | 46.25 |
| 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 | 1.076 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.78 |
| Xlogp3 | 6.89 |
| Wlogp | 5.9 |
| Mlogp | 4.62 |
| Silicos-it log p | 5.5 |
| Consensus log p | 5.34 |
| Esol log s | -6.04 |
| Esol solubility (mg/ml) | 0.000287 |
| Esol solubility (mol/l) | 0.00000092 |
| Esol class | Poorly sol |
| Ali log s | -7.67 |
| Ali solubility (mg/ml) | 0.00000663 |
| Ali solubility (mol/l) | 2.13E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.2 |
| Silicos-it solubility (mg/ml) | 0.0000197 |
| Silicos-it solubility (mol/l) | 6.34E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.31 |
| Lipinski number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.923 |
| Logd | 4.708 |
| Logp | 6.778 |
| F (20%) | 0.932 |
| F (30%) | 0.996 |
| Mdck | 9.81E-06 |
| Ppb | 0.989 |
| Vdss | 2.17 |
| Fu | 0.0131 |
| Cyp1a2-inh | 0.818 |
| Cyp1a2-sub | 0.713 |
| Cyp2c19-inh | 0.877 |
| Cyp2c19-sub | 0.116 |
| Cl | 5.145 |
| T12 | 0.047 |
| H-ht | 0.036 |
| Dili | 0.126 |
| Roa | 0.206 |
| Fdamdd | 0.157 |
| Skinsen | 0.921 |
| Ec | 0.024 |
| Ei | 0.976 |
| Respiratory | 0.632 |
| Bcf | 2.183 |
| Igc50 | 5.299 |
| Lc50 | 5.947 |
| Lc50dm | 6.263 |
| Nr-ar | 0.421 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.275 |
| Nr-aromatase | 0.884 |
| Nr-er | 0.827 |
| Nr-er-lbd | 0.926 |
| Nr-ppar-gamma | 0.89 |
| Sr-are | 0.888 |
| Sr-atad5 | 0.545 |
| Sr-hse | 0.802 |
| Sr-mmp | 0.973 |
| Sr-p53 | 0.559 |
| Vol | 358.627 |
| Dense | 0.868 |
| Flex | 0.583 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.494 |
| Synth | 2.23 |
| Fsp3 | 0.429 |
| Mce-18 | 14 |
| Natural product-likeness | 0.323 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |