| General Information | |
|---|---|
| ZINC ID | ZINC000028822137 |
| Molecular Weight (Da) | 297 |
| SMILES | CCCCCCC(C)(C)c1ccc(-c2cccnc2)c(O)c1 |
| Molecular Formula | C20N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.402 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 22 |
| LogP | 5.612 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 33.12 |
| 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 | 1.018 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.7 |
| Xlogp3 | 6.5 |
| Wlogp | 5.7 |
| Mlogp | 3.73 |
| Silicos-it log p | 5.64 |
| Consensus log p | 5.06 |
| Esol log s | -5.72 |
| Esol solubility (mg/ml) | 0.000566 |
| Esol solubility (mol/l) | 0.0000019 |
| Esol class | Moderately |
| Ali log s | -6.99 |
| Ali solubility (mg/ml) | 0.0000303 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.19 |
| Silicos-it solubility (mg/ml) | 0.0000192 |
| Silicos-it solubility (mol/l) | 6.44E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.5 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.103 |
| Logd | 4.628 |
| Logp | 6.513 |
| F (20%) | 0.897 |
| F (30%) | 0.99 |
| Mdck | 1.36E-05 |
| Ppb | 0.9757 |
| Vdss | 2.499 |
| Fu | 0.0168 |
| Cyp1a2-inh | 0.959 |
| Cyp1a2-sub | 0.399 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.12 |
| Cl | 5.236 |
| T12 | 0.132 |
| H-ht | 0.044 |
| Dili | 0.143 |
| Roa | 0.3 |
| Fdamdd | 0.249 |
| Skinsen | 0.933 |
| Ec | 0.026 |
| Ei | 0.957 |
| Respiratory | 0.848 |
| Bcf | 2.641 |
| Igc50 | 5.213 |
| Lc50 | 5.968 |
| Lc50dm | 5.951 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.362 |
| Nr-aromatase | 0.967 |
| Nr-er | 0.658 |
| Nr-er-lbd | 0.85 |
| Nr-ppar-gamma | 0.604 |
| Sr-are | 0.836 |
| Sr-atad5 | 0.125 |
| Sr-hse | 0.858 |
| Sr-mmp | 0.965 |
| Sr-p53 | 0.291 |
| Vol | 341.331 |
| Dense | 0.871 |
| Flex | 0.583 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.665 |
| Synth | 2.22 |
| Fsp3 | 0.45 |
| Mce-18 | 13 |
| Natural product-likeness | -0.03 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |