| General Information | |
|---|---|
| ZINC ID | ZINC000013760068 |
| Molecular Weight (Da) | 377 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCC/C(S)=N/[C@H](C)CO |
| Molecular Formula | C23N1O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.032 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 26 |
| LogP | 7.14 |
| Activity (Ki) in nM | 2187.76 |
| Polar Surface Area (PSA) | 71.39 |
| 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 | 0.936 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.59 |
| Xlogp3 | 4.59 |
| Wlogp | 6.84 |
| Mlogp | 3.37 |
| Silicos-it log p | 5.49 |
| Consensus log p | 4.07 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 0.000835 |
| Esol solubility (mol/l) | 0.00000184 |
| Esol class | Moderately |
| Ali log s | -5.67 |
| Ali solubility (mg/ml) | 0.000977 |
| Ali solubility (mol/l) | 0.00000215 |
| Ali class | Moderately |
| Silicos-it logsw | -7.47 |
| Silicos-it solubility (mg/ml) | 0.0000154 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.055 |
| Logd | 3.432 |
| Logp | 2.342 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.02% |
| Vdss | 2.138 |
| Fu | 1.43% |
| Cyp1a2-inh | 0.362 |
| Cyp1a2-sub | 0.926 |
| Cyp2c19-inh | 0.675 |
| Cyp2c19-sub | 0.177 |
| Cl | 4.139 |
| T12 | 0.948 |
| H-ht | 0.511 |
| Dili | 0.138 |
| Roa | 0.004 |
| Fdamdd | 0.505 |
| Skinsen | 0.951 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.864 |
| Bcf | 1.459 |
| Igc50 | 5.24 |
| Lc50 | 3.391 |
| Lc50dm | 3.991 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.671 |
| Nr-er | 0.037 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.782 |
| Sr-are | 0.809 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.978 |
| Sr-mmp | 0.533 |
| Sr-p53 | 0.292 |
| Vol | 431.478 |
| Dense | 0.874 |
| Flex | 3.4 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.185 |
| Synth | 3.634 |
| Fsp3 | 0.609 |
| Mce-18 | 2 |
| Natural product-likeness | 0.632 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |