| General Information | |
|---|---|
| ZINC ID | ZINC000045496763 |
| Molecular Weight (Da) | 460 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1 |
| Molecular Formula | C29N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.561 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 33 |
| LogP | 8.54 |
| Activity (Ki) in nM | 7.943 |
| 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 | 1.074 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.76 |
| Ilogp | 5.74 |
| Xlogp3 | 9.5 |
| Wlogp | 7.75 |
| Mlogp | 4.72 |
| Silicos-it log p | 8.43 |
| Consensus log p | 7.23 |
| Esol log s | -7.49 |
| Esol solubility (mg/ml) | 0.0000149 |
| Esol solubility (mol/l) | 3.24E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.64 |
| Ali solubility (mg/ml) | 1.06E-08 |
| Ali solubility (mol/l) | 2.30E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -9.31 |
| Silicos-it solubility (mg/ml) | 0.00000022 |
| Silicos-it solubility (mol/l) | 4.90E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.36 |
| 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 | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.868 |
| Logd | 5.088 |
| Logp | 8.592 |
| F (20%) | 0.999 |
| F (30%) | 1 |
| Mdck | 1.03E-05 |
| Ppb | 0.9906 |
| Vdss | 1.469 |
| Fu | 0.0132 |
| Cyp1a2-inh | 0.103 |
| Cyp1a2-sub | 0.309 |
| Cyp2c19-inh | 0.628 |
| Cyp2c19-sub | 0.087 |
| Cl | 5.886 |
| T12 | 0.091 |
| H-ht | 0.21 |
| Dili | 0.043 |
| Roa | 0.048 |
| Fdamdd | 0.534 |
| Skinsen | 0.954 |
| Ec | 0.004 |
| Ei | 0.08 |
| Respiratory | 0.737 |
| Bcf | 1.151 |
| Igc50 | 5.621 |
| Lc50 | 4.244 |
| Lc50dm | 5.689 |
| Nr-ar | 0.054 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.061 |
| Nr-aromatase | 0.408 |
| Nr-er | 0.73 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.848 |
| Sr-are | 0.737 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.616 |
| Sr-mmp | 0.963 |
| Sr-p53 | 0.125 |
| Vol | 519.849 |
| Dense | 0.884 |
| Flex | 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 | 2 |
| Qed | 0.207 |
| Synth | 2.482 |
| Fsp3 | 0.759 |
| Mce-18 | 29.647 |
| Natural product-likeness | -0.118 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |