| General Information | |
|---|---|
| ZINC ID | ZINC000103258192 |
| Molecular Weight (Da) | 394 |
| SMILES | OCCCCCCCCCCCCCCCN[C@H](CO)Cc1ccc(O)cc1 |
| Molecular Formula | C24N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.13 |
| HBA | 3 |
| HBD | 3 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 28 |
| LogP | 6.032 |
| Activity (Ki) in nM | 524.807 |
| Polar Surface Area (PSA) | 72.72 |
| 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 | 0.43076151 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.75 |
| Ilogp | 4.72 |
| Xlogp3 | 6.4 |
| Wlogp | 4.95 |
| Mlogp | 3.52 |
| Silicos-it log p | 6.37 |
| Consensus log p | 5.19 |
| Esol log s | -5.22 |
| Esol solubility (mg/ml) | 0.00239 |
| Esol solubility (mol/l) | 0.00000607 |
| Esol class | Moderately |
| Ali log s | -7.72 |
| Ali solubility (mg/ml) | 0.00000751 |
| Ali solubility (mol/l) | 1.91E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.58 |
| Silicos-it solubility (mg/ml) | 0.0000103 |
| Silicos-it solubility (mol/l) | 2.62E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.16 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.124 |
| Logd | 3.763 |
| Logp | 4.887 |
| F (20%) | 0.973 |
| F (30%) | 0.98 |
| Mdck | - |
| Ppb | 91.11% |
| Vdss | 1.287 |
| Fu | 3.76% |
| Cyp1a2-inh | 0.273 |
| Cyp1a2-sub | 0.209 |
| Cyp2c19-inh | 0.344 |
| Cyp2c19-sub | 0.059 |
| Cl | 7.268 |
| T12 | 0.493 |
| H-ht | 0.699 |
| Dili | 0.015 |
| Roa | 0.2 |
| Fdamdd | 0.428 |
| Skinsen | 0.963 |
| Ec | 0.024 |
| Ei | 0.3 |
| Respiratory | 0.92 |
| Bcf | 1.692 |
| Igc50 | 5.467 |
| Lc50 | 5.881 |
| Lc50dm | 4.326 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.746 |
| Nr-er | 0.433 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.433 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.772 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.575 |
| Vol | 444.562 |
| Dense | 0.885 |
| Flex | 3.167 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.251 |
| Synth | 2.66 |
| Fsp3 | 0.75 |
| Mce-18 | 12 |
| Natural product-likeness | 0.375 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |