| General Information | |
|---|---|
| ZINC ID | ZINC000040421702 |
| Molecular Weight (Da) | 353 |
| SMILES | O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCCO |
| Molecular Formula | C19N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.666 |
| HBA | 5 |
| HBD | 4 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 25 |
| LogP | 3.562 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 99.02 |
| 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 | 0.72458112 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.06 |
| Xlogp3 | 3.53 |
| Wlogp | 3.1 |
| Mlogp | 1.64 |
| Silicos-it log p | 3.71 |
| Consensus log p | 3.01 |
| Esol log s | -3.44 |
| Esol solubility (mg/ml) | 0.127 |
| Esol solubility (mol/l) | 0.000361 |
| Esol class | Soluble |
| Ali log s | -5.29 |
| Ali solubility (mg/ml) | 0.0018 |
| Ali solubility (mol/l) | 0.00000509 |
| Ali class | Moderately |
| Silicos-it logsw | -5.23 |
| Silicos-it solubility (mg/ml) | 0.00209 |
| Silicos-it solubility (mol/l) | 0.0000059 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.95 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.914 |
| Logd | 3.178 |
| Logp | 2.856 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 3.97E-05 |
| Ppb | 0.7141 |
| Vdss | 0.821 |
| Fu | 0.2281 |
| Cyp1a2-inh | 0.753 |
| Cyp1a2-sub | 0.139 |
| Cyp2c19-inh | 0.723 |
| Cyp2c19-sub | 0.064 |
| Cl | 11.763 |
| T12 | 0.917 |
| H-ht | 0.087 |
| Dili | 0.026 |
| Roa | 0.01 |
| Fdamdd | 0.082 |
| Skinsen | 0.948 |
| Ec | 0.004 |
| Ei | 0.274 |
| Respiratory | 0.06 |
| Bcf | 0.463 |
| Igc50 | 4.45 |
| Lc50 | 4.19 |
| Lc50dm | 4.171 |
| Nr-ar | 0.116 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.682 |
| Nr-aromatase | 0.276 |
| Nr-er | 0.831 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.313 |
| Sr-atad5 | 0.266 |
| Sr-hse | 0.697 |
| Sr-mmp | 0.917 |
| Sr-p53 | 0.841 |
| Vol | 373.026 |
| Dense | 0.947 |
| Flex | 2.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.385 |
| Synth | 2.22 |
| Fsp3 | 0.632 |
| Mce-18 | 7 |
| Natural product-likeness | 0.063 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |