| General Information | |
|---|---|
| ZINC ID | ZINC000040936961 |
| Molecular Weight (Da) | 488 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NCC2CC2)c1 |
| Molecular Formula | C31N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.893 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 35 |
| LogP | 9.327 |
| Activity (Ki) in nM | 602.56 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.91711878 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 6.15 |
| Xlogp3 | 10.23 |
| Wlogp | 8.38 |
| Mlogp | 5.1 |
| Silicos-it log p | 9.29 |
| Consensus log p | 7.83 |
| Esol log s | -7.98 |
| Esol solubility (mg/ml) | 0.00000506 |
| Esol solubility (mol/l) | 1.04E-08 |
| Esol class | Poorly sol |
| Ali log s | -11.4 |
| Ali solubility (mg/ml) | 1.96E-09 |
| Ali solubility (mol/l) | 4.01E-12 |
| Ali class | Insoluble |
| Silicos-it logsw | -10.09 |
| Silicos-it solubility (mg/ml) | 3.97E-08 |
| Silicos-it solubility (mol/l) | 8.15E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.01 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 4 |
| 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 | 4.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.797 |
| Logd | 5.258 |
| Logp | 9.517 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 7.66E-06 |
| Ppb | 0.9937 |
| Vdss | 2.411 |
| Fu | 0.0096 |
| Cyp1a2-inh | 0.062 |
| Cyp1a2-sub | 0.223 |
| Cyp2c19-inh | 0.486 |
| Cyp2c19-sub | 0.069 |
| Cl | 6.089 |
| T12 | 0.081 |
| H-ht | 0.217 |
| Dili | 0.09 |
| Roa | 0.02 |
| Fdamdd | 0.452 |
| Skinsen | 0.959 |
| Ec | 0.004 |
| Ei | 0.197 |
| Respiratory | 0.605 |
| Bcf | 1.222 |
| Igc50 | 5.948 |
| Lc50 | 3.766 |
| Lc50dm | 6.06 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.104 |
| Nr-aromatase | 0.349 |
| Nr-er | 0.614 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.152 |
| Sr-are | 0.737 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.729 |
| Sr-mmp | 0.964 |
| Sr-p53 | 0.077 |
| Vol | 554.441 |
| Dense | 0.879 |
| Flex | 2.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.171 |
| Synth | 2.547 |
| Fsp3 | 0.774 |
| Mce-18 | 29.527 |
| Natural product-likeness | -0.022 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |