| General Information | |
|---|---|
| ZINC ID | ZINC000049872130 |
| Molecular Weight (Da) | 312 |
| SMILES | CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]1O |
| Molecular Formula | C19N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.332 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 22 |
| LogP | 5.37 |
| Activity (Ki) in nM | 1621.81 |
| 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 | 0.70210951 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.95 |
| Ilogp | 4.48 |
| Xlogp3 | 6.45 |
| Wlogp | 4.72 |
| Mlogp | 3.23 |
| Silicos-it log p | 5.26 |
| Consensus log p | 4.83 |
| Esol log s | -4.78 |
| Esol solubility (mg/ml) | 0.00518 |
| Esol solubility (mol/l) | 0.0000166 |
| Esol class | Moderately |
| Ali log s | -7.28 |
| Ali solubility (mg/ml) | 0.0000163 |
| Ali solubility (mol/l) | 5.24E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.71 |
| Silicos-it solubility (mg/ml) | 0.000605 |
| Silicos-it solubility (mol/l) | 0.00000194 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.62 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.311 |
| Logd | 4.064 |
| Logp | 5.678 |
| F (20%) | 0.944 |
| F (30%) | 0.995 |
| Mdck | 2.26E-05 |
| Ppb | 0.9706 |
| Vdss | 0.754 |
| Fu | 0.0203 |
| Cyp1a2-inh | 0.313 |
| Cyp1a2-sub | 0.231 |
| Cyp2c19-inh | 0.473 |
| Cyp2c19-sub | 0.066 |
| Cl | 3.967 |
| T12 | 0.445 |
| H-ht | 0.105 |
| Dili | 0.169 |
| Roa | 0.03 |
| Fdamdd | 0.021 |
| Skinsen | 0.948 |
| Ec | 0.042 |
| Ei | 0.83 |
| Respiratory | 0.595 |
| Bcf | 1.163 |
| Igc50 | 5.273 |
| Lc50 | 5.463 |
| Lc50dm | 4.975 |
| Nr-ar | 0.609 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.008 |
| Nr-aromatase | 0.034 |
| Nr-er | 0.325 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.655 |
| Sr-are | 0.162 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.463 |
| Sr-mmp | 0.235 |
| Sr-p53 | 0.158 |
| Vol | 354.564 |
| Dense | 0.878 |
| Flex | 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 | 0.43 |
| Synth | 2.745 |
| Fsp3 | 0.947 |
| Mce-18 | 12.973 |
| Natural product-likeness | 0.081 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |