| General Information | |
|---|---|
| ZINC ID | ZINC000044417849 |
| Molecular Weight (Da) | 338 |
| SMILES | CCCCCCCC/C=CCCCCCCCC(=O)N[C@@H]1C[C@@H]1O |
| Molecular Formula | C21N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.65 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 24 |
| LogP | 5.838 |
| Activity (Ki) in nM | 338.844 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.77978885 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.86 |
| Ilogp | 4.38 |
| Xlogp3 | 6.6 |
| Wlogp | 5.27 |
| Mlogp | 3.57 |
| Silicos-it log p | 5.94 |
| Consensus log p | 5.15 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 0.00363 |
| Esol solubility (mol/l) | 0.0000107 |
| Esol class | Moderately |
| Ali log s | -7.44 |
| Ali solubility (mg/ml) | 0.0000124 |
| Ali solubility (mol/l) | 3.66E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.79 |
| Silicos-it solubility (mg/ml) | 0.000551 |
| Silicos-it solubility (mol/l) | 0.00000163 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.67 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.192 |
| Logd | 4.348 |
| Logp | 5.443 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 3.16E-05 |
| Ppb | 0.972 |
| Vdss | 0.79 |
| Fu | 0.0174 |
| Cyp1a2-inh | 0.255 |
| Cyp1a2-sub | 0.455 |
| Cyp2c19-inh | 0.473 |
| Cyp2c19-sub | 0.086 |
| Cl | 4.591 |
| T12 | 0.859 |
| H-ht | 0.123 |
| Dili | 0.05 |
| Roa | 0.05 |
| Fdamdd | 0.036 |
| Skinsen | 0.96 |
| Ec | 0.014 |
| Ei | 0.384 |
| Respiratory | 0.636 |
| Bcf | 1.149 |
| Igc50 | 5.186 |
| Lc50 | 3.651 |
| Lc50dm | 4.861 |
| Nr-ar | 0.644 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.004 |
| Nr-aromatase | 0.032 |
| Nr-er | 0.275 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.891 |
| Sr-are | 0.331 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.55 |
| Sr-mmp | 0.339 |
| Sr-p53 | 0.23 |
| Vol | 386.52 |
| Dense | 0.873 |
| Flex | 3.4 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.297 |
| Synth | 3.018 |
| Fsp3 | 0.857 |
| Mce-18 | 12.923 |
| Natural product-likeness | 0.51 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |