| General Information | |
|---|---|
| ZINC ID | ZINC000028649250 |
| Molecular Weight (Da) | 432 |
| SMILES | CCCCCCc1ccc(OCCCCCCCCCCCC(=O)NC2CC2)cc1O |
| 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 | 3981.072 |
| 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 | 1.0398364 |
| 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) | 7.33E-05 |
| Esol solubility (mol/l) | 1.70E-07 |
| 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) | 5.20E-07 |
| 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 | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.346 |
| Logd | 4.726 |
| Logp | 7.903 |
| F (20%) | 0.951 |
| F (30%) | 1 |
| Mdck | 1.58E-05 |
| Ppb | 0.981 |
| Vdss | 1.491 |
| Fu | 0.0086 |
| Cyp1a2-inh | 0.144 |
| Cyp1a2-sub | 0.215 |
| Cyp2c19-inh | 0.516 |
| Cyp2c19-sub | 0.065 |
| Cl | 6.064 |
| T12 | 0.202 |
| H-ht | 0.297 |
| Dili | 0.127 |
| Roa | 0.208 |
| Fdamdd | 0.124 |
| Skinsen | 0.952 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.554 |
| Bcf | 1.04 |
| Igc50 | 5.59 |
| Lc50 | 4.169 |
| Lc50dm | 5.576 |
| Nr-ar | 0.145 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.467 |
| Nr-aromatase | 0.516 |
| Nr-er | 0.448 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.947 |
| Sr-are | 0.744 |
| Sr-atad5 | 0.036 |
| Sr-hse | 0.709 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.297 |
| Vol | 485.257 |
| Dense | 0.889 |
| Flex | 10 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.23 |
| Fsp3 | 2.22 |
| Mce-18 | 0.741 |
| Natural product-likeness | 23.404 |
| Alarm nmr | -0.216 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |