| General Information | |
|---|---|
| ZINC ID | ZINC000036461165 |
| Molecular Weight (Da) | 273 |
| SMILES | O=C(/C=C/C=C/C=C/c1cccs1)N1CCCCC1 |
| Molecular Formula | C16N1O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 84.169 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 19 |
| LogP | 3.077 |
| Activity (Ki) in nM | 1230.269 |
| Polar Surface Area (PSA) | 48.55 |
| 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 | 1.03942632 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.5 |
| Xlogp3 | 3.66 |
| Wlogp | 3.4 |
| Mlogp | 2.89 |
| Silicos-it log p | 4.69 |
| Consensus log p | 3.63 |
| Esol log s | -3.71 |
| Esol solubility (mg/ml) | 0.0539 |
| Esol solubility (mol/l) | 0.000197 |
| Esol class | Soluble |
| Ali log s | -4.37 |
| Ali solubility (mg/ml) | 0.0117 |
| Ali solubility (mol/l) | 0.0000428 |
| Ali class | Moderately |
| Silicos-it logsw | -2.61 |
| Silicos-it solubility (mg/ml) | 0.673 |
| Silicos-it solubility (mol/l) | 0.00246 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.37 |
| 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 | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.266 |
| Logd | 3.673 |
| Logp | 2.885 |
| F (20%) | 0.951 |
| F (30%) | 0.965 |
| Mdck | 4.80E-05 |
| Ppb | 0.9317 |
| Vdss | 0.42 |
| Fu | 0.0616 |
| Cyp1a2-inh | 0.784 |
| Cyp1a2-sub | 0.374 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.089 |
| Cl | 1.565 |
| T12 | 0.122 |
| H-ht | 0.538 |
| Dili | 0.742 |
| Roa | 0.041 |
| Fdamdd | 0.049 |
| Skinsen | 0.935 |
| Ec | 0.532 |
| Ei | 0.942 |
| Respiratory | 0.927 |
| Bcf | 1.068 |
| Igc50 | 4.127 |
| Lc50 | 4.663 |
| Lc50dm | 4.225 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.401 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.976 |
| Nr-er-lbd | 0.33 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.939 |
| Sr-atad5 | 0.946 |
| Sr-hse | 0.588 |
| Sr-mmp | 0.027 |
| Sr-p53 | 0.888 |
| Vol | 290.657 |
| Dense | 0.94 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 3 |
| Qed | 0.602 |
| Synth | 2.636 |
| Fsp3 | 0.312 |
| Mce-18 | 22.286 |
| Natural product-likeness | -0.829 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Accepted |
| Goldentriangle | Accepted |