| General Information | |
|---|---|
| ZINC ID | ZINC000028649222 |
| Molecular Weight (Da) | 432 |
| SMILES | CCCCCCc1c(O)cccc1OCCCCCCCCCCCC(=O)NC1CC1 |
| Molecular Formula | C27N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.537 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 31 |
| LogP | 8.082 |
| Activity (Ki) in nM | 12.8825 |
| 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 | 1.059 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 5.5 |
| Xlogp3 | 8.62 |
| Wlogp | 7.01 |
| Mlogp | 4.33 |
| Silicos-it log p | 7.91 |
| Consensus log p | 6.67 |
| Esol log s | -6.77 |
| Esol solubility (mg/ml) | 0.0000733 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -9.73 |
| Ali solubility (mg/ml) | 8.11E-08 |
| Ali solubility (mol/l) | 1.88E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.92 |
| Silicos-it solubility (mg/ml) | 0.00000052 |
| Silicos-it solubility (mol/l) | 1.21E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.81 |
| 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 | 3.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.926 |
| Logd | 4.754 |
| Logp | 8.003 |
| F (20%) | 0.947 |
| F (30%) | 0.998 |
| Mdck | - |
| Ppb | 97.57% |
| Vdss | 1.8 |
| Fu | 0.90% |
| Cyp1a2-inh | 0.146 |
| Cyp1a2-sub | 0.222 |
| Cyp2c19-inh | 0.575 |
| Cyp2c19-sub | 0.065 |
| Cl | 5.775 |
| T12 | 0.251 |
| H-ht | 0.131 |
| Dili | 0.072 |
| Roa | 0.126 |
| Fdamdd | 0.03 |
| Skinsen | 0.951 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.637 |
| Bcf | 1.002 |
| Igc50 | 5.518 |
| Lc50 | 4.574 |
| Lc50dm | 5.456 |
| Nr-ar | 0.427 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.273 |
| Nr-aromatase | 0.515 |
| Nr-er | 0.389 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.971 |
| Sr-are | 0.695 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.498 |
| Sr-mmp | 0.914 |
| Sr-p53 | 0.208 |
| Vol | 485.257 |
| Dense | 0.889 |
| Flex | 2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.23 |
| Synth | 2.256 |
| Fsp3 | 0.741 |
| Mce-18 | 23.404 |
| Natural product-likeness | -0.142 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |