| General Information | |
|---|---|
| ZINC ID | ZINC000028822154 |
| Molecular Weight (Da) | 352 |
| SMILES | CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(C(N)=O)c1 |
| Molecular Formula | C24N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.65 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 26 |
| LogP | 6.973 |
| Activity (Ki) in nM | 323.594 |
| Polar Surface Area (PSA) | 43.09 |
| 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 | 1.07899677 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.09 |
| Xlogp3 | 7.53 |
| Wlogp | 6.32 |
| Mlogp | 5.32 |
| Silicos-it log p | 7 |
| Consensus log p | 6.05 |
| Esol log s | -6.58 |
| Esol solubility (mg/ml) | 0.0000931 |
| Esol solubility (mol/l) | 0.00000026 |
| Esol class | Poorly sol |
| Ali log s | -8.27 |
| Ali solubility (mg/ml) | 0.00000189 |
| Ali solubility (mol/l) | 5.37E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.47 |
| Silicos-it solubility (mg/ml) | 0.00000119 |
| Silicos-it solubility (mol/l) | 3.37E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.1 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.931 |
| Logd | 4.779 |
| Logp | 7.532 |
| F (20%) | 0.935 |
| F (30%) | 0.995 |
| Mdck | 7.66E-06 |
| Ppb | 1.0016 |
| Vdss | 0.882 |
| Fu | 0.0123 |
| Cyp1a2-inh | 0.261 |
| Cyp1a2-sub | 0.863 |
| Cyp2c19-inh | 0.647 |
| Cyp2c19-sub | 0.141 |
| Cl | 4.948 |
| T12 | 0.028 |
| H-ht | 0.123 |
| Dili | 0.5 |
| Roa | 0.102 |
| Fdamdd | 0.112 |
| Skinsen | 0.119 |
| Ec | 0.004 |
| Ei | 0.233 |
| Respiratory | 0.04 |
| Bcf | 3.23 |
| Igc50 | 5.33 |
| Lc50 | 5.744 |
| Lc50dm | 5.719 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.125 |
| Nr-aromatase | 0.118 |
| Nr-er | 0.633 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.226 |
| Sr-are | 0.651 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.158 |
| Sr-mmp | 0.81 |
| Sr-p53 | 0.01 |
| Vol | 407.879 |
| Dense | 0.861 |
| Flex | 0.615 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.556 |
| Synth | 2.267 |
| Fsp3 | 0.458 |
| Mce-18 | 16 |
| Natural product-likeness | -0.275 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |