| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028822127 |
| Molecular Weight (Da) | 311 |
| SMILES | CCCCCCC(C)(C)c1ccc(-c2cccc(N)c2)c(O)c1 |
| Molecular Formula | C21N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028822127 |
| Molar Refractivity | 99.26 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 23 |
| LogP | 6.016 |
| Activity (Ki) in nM | 43.652 |
| Polar Surface Area (PSA) | 46.25 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028822127 |
| 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 | - |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | - |
| 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 | 1.107 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.66 |
| Xlogp3 | 6.89 |
| Wlogp | 5.9 |
| Mlogp | 4.62 |
| Silicos-it log p | 5.5 |
| Consensus log p | 5.31 |
| 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 | 2.63 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -4.683 |
| Logd | 4.639 |
| Logp | 6.838 |
| F (20%) | 0.905 |
| F (30%) | 0.995 |
| Mdck | 9.89E-06 |
| Ppb | 0.9901 |
| Vdss | 1.91 |
| Fu | 0.0141 |
| Cyp1a2-inh | 0.877 |
| Cyp1a2-sub | 0.568 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.093 |
| Cl | 5.942 |
| T12 | 0.06 |
| H-ht | 0.047 |
| Dili | 0.084 |
| Roa | 0.277 |
| Fdamdd | 0.536 |
| Skinsen | 0.948 |
| Ec | 0.032 |
| Ei | 0.966 |
| Respiratory | 0.814 |
| Bcf | 2.338 |
| Igc50 | 5.318 |
| Lc50 | 5.883 |
| Lc50dm | 6.333 |
| Nr-ar | 0.141 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.631 |
| Nr-aromatase | 0.917 |
| Nr-er | 0.853 |
| Nr-er-lbd | 0.922 |
| Nr-ppar-gamma | 0.808 |
| Sr-are | 0.887 |
| Sr-atad5 | 0.49 |
| Sr-hse | 0.673 |
| Sr-mmp | 0.973 |
| Sr-p53 | 0.41 |
| 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 | 2.231 |
| Fsp3 | 0.429 |
| Mce-18 | 14 |
| Natural product-likeness | 0.204 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |