| General Information | |
|---|---|
| ZINC ID | ZINC000299834399 |
| Molecular Weight (Da) | 454 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCc2ccccc2)c1 |
| Molecular Formula | C29N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.738 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 33 |
| LogP | 8.263 |
| Activity (Ki) in nM | 204.174 |
| Polar Surface Area (PSA) | 58.56 |
| 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 | 0.95090836 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.55 |
| Ilogp | 5.35 |
| Xlogp3 | 8.48 |
| Wlogp | 7.18 |
| Mlogp | 4.87 |
| Silicos-it log p | 8.17 |
| Consensus log p | 6.81 |
| Esol log s | -7.01 |
| Esol solubility (mg/ml) | 4.43E-05 |
| Esol solubility (mol/l) | 9.77E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.58 |
| Ali solubility (mg/ml) | 1.19E-07 |
| Ali solubility (mol/l) | 2.63E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.41 |
| Silicos-it solubility (mg/ml) | 1.76E-08 |
| Silicos-it solubility (mol/l) | 3.89E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.05 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.223 |
| Logd | 4.788 |
| Logp | 7.799 |
| F (20%) | 0.994 |
| F (30%) | 1 |
| Mdck | 1.39E-05 |
| Ppb | 0.9961 |
| Vdss | 1.157 |
| Fu | 0.0039 |
| Cyp1a2-inh | 0.244 |
| Cyp1a2-sub | 0.215 |
| Cyp2c19-inh | 0.837 |
| Cyp2c19-sub | 0.058 |
| Cl | 8.065 |
| T12 | 0.424 |
| H-ht | 0.139 |
| Dili | 0.027 |
| Roa | 0.017 |
| Fdamdd | 0.208 |
| Skinsen | 0.958 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.121 |
| Bcf | 1.632 |
| Igc50 | 5.616 |
| Lc50 | 5.039 |
| Lc50dm | 5.758 |
| Nr-ar | 0.138 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.737 |
| Nr-aromatase | 0.106 |
| Nr-er | 0.714 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.853 |
| Sr-are | 0.759 |
| Sr-atad5 | 0.107 |
| Sr-hse | 0.597 |
| Sr-mmp | 0.961 |
| Sr-p53 | 0.125 |
| Vol | 511.939 |
| Dense | 0.885 |
| Flex | 13 |
| Nstereo | 1.462 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.232 |
| Fsp3 | 2.159 |
| Mce-18 | 0.552 |
| Natural product-likeness | 11 |
| Alarm nmr | -0.123 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |