| General Information | |
|---|---|
| ZINC ID | ZINC000299831621 |
| Molecular Weight (Da) | 380 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCN[C@H](C)CO)c1 |
| Molecular Formula | C23N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.61 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 27 |
| LogP | 6.222 |
| Activity (Ki) in nM | 1513.561 |
| Polar Surface Area (PSA) | 61.72 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.73026335 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 4.86 |
| Xlogp3 | 6.33 |
| Wlogp | 5.2 |
| Mlogp | 3.58 |
| Silicos-it log p | 6.23 |
| Consensus log p | 5.24 |
| Esol log s | -5.22 |
| Esol solubility (mg/ml) | 0.00227 |
| Esol solubility (mol/l) | 0.00000597 |
| Esol class | Moderately |
| Ali log s | -7.42 |
| Ali solubility (mg/ml) | 0.0000146 |
| Ali solubility (mol/l) | 3.84E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.47 |
| Silicos-it solubility (mg/ml) | 0.0000129 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.12 |
| 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 | 3 |
| Synthetic accessibility | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.953 |
| Logd | 4.141 |
| Logp | 6.062 |
| F (20%) | 0.997 |
| F (30%) | 0.998 |
| Mdck | 2.80E-05 |
| Ppb | 0.8171 |
| Vdss | 1.309 |
| Fu | 0.1155 |
| Cyp1a2-inh | 0.537 |
| Cyp1a2-sub | 0.399 |
| Cyp2c19-inh | 0.469 |
| Cyp2c19-sub | 0.091 |
| Cl | 7.494 |
| T12 | 0.287 |
| H-ht | 0.51 |
| Dili | 0.021 |
| Roa | 0.048 |
| Fdamdd | 0.702 |
| Skinsen | 0.949 |
| Ec | 0.005 |
| Ei | 0.072 |
| Respiratory | 0.883 |
| Bcf | 1.914 |
| Igc50 | 5.343 |
| Lc50 | 5.715 |
| Lc50dm | 4.563 |
| Nr-ar | 0.471 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.146 |
| Nr-aromatase | 0.615 |
| Nr-er | 0.286 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.187 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.728 |
| Sr-mmp | 0.864 |
| Sr-p53 | 0.194 |
| Vol | 427.266 |
| Dense | 0.888 |
| Flex | 2.833 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.325 |
| Synth | 2.736 |
| Fsp3 | 0.739 |
| Mce-18 | 14 |
| Natural product-likeness | 0.222 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |