| General Information | |
|---|---|
| ZINC ID | ZINC000005748688 |
| Molecular Weight (Da) | 276 |
| SMILES | Cc1csc(NC(=O)C23CC4CC(CC(C4)C2)C3)n1 |
| Molecular Formula | C15N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 75.476 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 19 |
| LogP | 2.603 |
| Activity (Ki) in nM | 602.56 |
| Polar Surface Area (PSA) | 70.23 |
| 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 | 0.94053411 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.73 |
| Ilogp | 2.78 |
| Xlogp3 | 3.44 |
| Wlogp | 3.42 |
| Mlogp | 2.28 |
| Silicos-it log p | 3.83 |
| Consensus log p | 3.15 |
| Esol log s | -3.72 |
| Esol solubility (mg/ml) | 5.30E-02 |
| Esol solubility (mol/l) | 1.92E-04 |
| Esol class | Soluble |
| Ali log s | -4.6 |
| Ali solubility (mg/ml) | 7.01E-03 |
| Ali solubility (mol/l) | 2.54E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.75 |
| Silicos-it solubility (mg/ml) | 4.96E-02 |
| Silicos-it solubility (mol/l) | 1.79E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 0 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 4.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.593 |
| Logd | 4.028 |
| Logp | 3.769 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 3.11E-05 |
| Ppb | 0.6371 |
| Vdss | 0.916 |
| Fu | 0.1888 |
| Cyp1a2-inh | 0.657 |
| Cyp1a2-sub | 0.592 |
| Cyp2c19-inh | 0.864 |
| Cyp2c19-sub | 0.105 |
| Cl | 2.736 |
| T12 | 0.1 |
| H-ht | 0.804 |
| Dili | 0.054 |
| Roa | 0.258 |
| Fdamdd | 0.032 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.103 |
| Respiratory | 0.93 |
| Bcf | 1.488 |
| Igc50 | 2.514 |
| Lc50 | 4.067 |
| Lc50dm | 4.999 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.073 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.164 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.234 |
| Sr-are | 0.125 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.383 |
| Sr-mmp | 0.321 |
| Sr-p53 | 0.025 |
| Vol | 275.154 |
| Dense | 1.004 |
| Flex | 19 |
| Nstereo | 0.105 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.842 |
| Fsp3 | 4.528 |
| Mce-18 | 0.733 |
| Natural product-likeness | 58.154 |
| Alarm nmr | -1.017 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |