| General Information | |
|---|---|
| ZINC ID | ZINC000049872150 |
| Molecular Weight (Da) | 480 |
| SMILES | CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]1CCCN1C=O |
| Molecular Formula | C28N1O5 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.775 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 34 |
| LogP | 7.944 |
| Activity (Ki) in nM | 7413.102 |
| Polar Surface Area (PSA) | 72.91 |
| 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 | 0.80754399 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.89 |
| Ilogp | 5.33 |
| Xlogp3 | 8.95 |
| Wlogp | 5.96 |
| Mlogp | 4.47 |
| Silicos-it log p | 7.29 |
| Consensus log p | 6.4 |
| Esol log s | -7.07 |
| Esol solubility (mg/ml) | 0.0000412 |
| Esol solubility (mol/l) | 8.58E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.37 |
| Ali solubility (mg/ml) | 2.05E-08 |
| Ali solubility (mol/l) | 4.27E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -6.88 |
| Silicos-it solubility (mg/ml) | 0.000064 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.87 |
| 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 | 3 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.451 |
| Logd | 4.305 |
| Logp | 8.043 |
| F (20%) | 1 |
| F (30%) | 0.999 |
| Mdck | 1.30E-05 |
| Ppb | 0.9671 |
| Vdss | 1.286 |
| Fu | 0.0296 |
| Cyp1a2-inh | 0.052 |
| Cyp1a2-sub | 0.135 |
| Cyp2c19-inh | 0.467 |
| Cyp2c19-sub | 0.058 |
| Cl | 4.164 |
| T12 | 0.019 |
| H-ht | 0.371 |
| Dili | 0.688 |
| Roa | 0.008 |
| Fdamdd | 0.93 |
| Skinsen | 0.961 |
| Ec | 0.01 |
| Ei | 0.032 |
| Respiratory | 0.511 |
| Bcf | 0.989 |
| Igc50 | 5.356 |
| Lc50 | 3.336 |
| Lc50dm | 5.236 |
| Nr-ar | 0.836 |
| Nr-ar-lbd | 0.029 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.244 |
| Nr-er | 0.346 |
| Nr-er-lbd | 0.05 |
| Nr-ppar-gamma | 0.902 |
| Sr-are | 0.519 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.18 |
| Sr-mmp | 0.168 |
| Sr-p53 | 0.252 |
| Vol | 522.77 |
| Dense | 0.917 |
| Flex | 1.75 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 3 |
| Qed | 0.116 |
| Synth | 4.015 |
| Fsp3 | 0.893 |
| Mce-18 | 28.943 |
| Natural product-likeness | 1.146 |
| Alarm nmr | 2 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |