| General Information | |
|---|---|
| ZINC ID | ZINC000040892525 |
| Molecular Weight (Da) | 365 |
| SMILES | COc1ccccc1/N=C1OCC2(CCCCC2)CN1C(=S)SC |
| Molecular Formula | C18N2O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.461 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 5.658 |
| Activity (Ki) in nM | 0.891 |
| Polar Surface Area (PSA) | 91.45 |
| 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 | 0.885 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 3.46 |
| Xlogp3 | 5.26 |
| Wlogp | 4.23 |
| Mlogp | 3.11 |
| Silicos-it log p | 4.89 |
| Consensus log p | 4.19 |
| Esol log s | -5.33 |
| Esol solubility (mg/ml) | 0.00169 |
| Esol solubility (mol/l) | 0.00000463 |
| Esol class | Moderately |
| Ali log s | -6.93 |
| Ali solubility (mg/ml) | 0.0000428 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.72 |
| Silicos-it solubility (mg/ml) | 0.00693 |
| Silicos-it solubility (mol/l) | 0.000019 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.358 |
| Logd | 4.026 |
| Logp | 4.477 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 1.96E-05 |
| Ppb | 0.9611 |
| Vdss | 1.217 |
| Fu | 0.0365 |
| Cyp1a2-inh | 0.975 |
| Cyp1a2-sub | 0.773 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.844 |
| Cl | 5.543 |
| T12 | 0.068 |
| H-ht | 0.78 |
| Dili | 0.546 |
| Roa | 0.109 |
| Fdamdd | 0.603 |
| Skinsen | 0.045 |
| Ec | 0.004 |
| Ei | 0.076 |
| Respiratory | 0.948 |
| Bcf | 2.609 |
| Igc50 | 4.547 |
| Lc50 | 5.578 |
| Lc50dm | 4.734 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.022 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.341 |
| Nr-er-lbd | 0.131 |
| Nr-ppar-gamma | 0.64 |
| Sr-are | 0.936 |
| Sr-atad5 | 0.857 |
| Sr-hse | 0.967 |
| Sr-mmp | 0.918 |
| Sr-p53 | 0.768 |
| Vol | 357.625 |
| Dense | 1.018 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 4 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 4 |
| Qed | 0.716 |
| Synth | 3.618 |
| Fsp3 | 0.556 |
| Mce-18 | 60.714 |
| Natural product-likeness | -0.348 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |