| General Information | |
|---|---|
| ZINC ID | ZINC000096938614 |
| Molecular Weight (Da) | 261 |
| SMILES | CC(C)CNC(=O)/C=C/C=C/C=C/c1cccs1 |
| Molecular Formula | C15N1O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 80.875 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 18 |
| LogP | 3.146 |
| Activity (Ki) in nM | 8709.64 |
| Polar Surface Area (PSA) | 57.34 |
| 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 | 1.09534812 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.36 |
| Xlogp3 | 3.96 |
| Wlogp | 3.54 |
| Mlogp | 2.64 |
| Silicos-it log p | 4.67 |
| Consensus log p | 3.63 |
| Esol log s | -3.7 |
| Esol solubility (mg/ml) | 0.0523 |
| Esol solubility (mol/l) | 0.0002 |
| Esol class | Soluble |
| Ali log s | -4.86 |
| Ali solubility (mg/ml) | 0.00357 |
| Ali solubility (mol/l) | 0.0000137 |
| Ali class | Moderately |
| Silicos-it logsw | -3.17 |
| Silicos-it solubility (mg/ml) | 0.178 |
| Silicos-it solubility (mol/l) | 0.000681 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| 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 | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.196 |
| Logd | 3.691 |
| Logp | 3.004 |
| F (20%) | 0.11 |
| F (30%) | 0.124 |
| Mdck | - |
| Ppb | 92.51% |
| Vdss | 0.541 |
| Fu | 7.52% |
| Cyp1a2-inh | 0.903 |
| Cyp1a2-sub | 0.151 |
| Cyp2c19-inh | 0.938 |
| Cyp2c19-sub | 0.261 |
| Cl | 2.44 |
| T12 | 0.159 |
| H-ht | 0.408 |
| Dili | 0.703 |
| Roa | 0.013 |
| Fdamdd | 0.027 |
| Skinsen | 0.626 |
| Ec | 0.299 |
| Ei | 0.971 |
| Respiratory | 0.838 |
| Bcf | 0.96 |
| Igc50 | 3.969 |
| Lc50 | 4.537 |
| Lc50dm | 4.397 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.036 |
| Nr-aromatase | 0.003 |
| Nr-er | 0.942 |
| Nr-er-lbd | 0.711 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.936 |
| Sr-atad5 | 0.685 |
| Sr-hse | 0.302 |
| Sr-mmp | 0.022 |
| Sr-p53 | 0.855 |
| Vol | 281.917 |
| Dense | 0.926 |
| Flex | 0.778 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.614 |
| Synth | 2.736 |
| Fsp3 | 0.267 |
| Mce-18 | 6 |
| Natural product-likeness | -0.63 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |