| General Information | |
|---|---|
| ZINC ID | ZINC000028822605 |
| Molecular Weight (Da) | 379 |
| SMILES | CCc1ccc(/N=C2SCC3(CCCCC3)CN2C(=S)SC)cc1 |
| Molecular Formula | C19N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.083 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 7.175 |
| Activity (Ki) in nM | 1.202 |
| Polar Surface Area (PSA) | 98.29 |
| 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 | 0.88349628 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.66 |
| Xlogp3 | 6.63 |
| Wlogp | 5.5 |
| Mlogp | 4.4 |
| Silicos-it log p | 6.3 |
| Consensus log p | 5.3 |
| Esol log s | -6.29 |
| Esol solubility (mg/ml) | 0.000196 |
| Esol solubility (mol/l) | 0.00000051 |
| Esol class | Poorly sol |
| Ali log s | -8.5 |
| Ali solubility (mg/ml) | 0.00000121 |
| Ali solubility (mol/l) | 3.20E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.75 |
| Silicos-it solubility (mg/ml) | 0.000681 |
| Silicos-it solubility (mol/l) | 0.0000018 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.9 |
| Lipinski number of violations | 1 |
| 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 | 4.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.782 |
| Logd | 4.922 |
| Logp | 5.577 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.06E-05 |
| Ppb | 0.9908 |
| Vdss | 1.44 |
| Fu | 0.015 |
| Cyp1a2-inh | 0.923 |
| Cyp1a2-sub | 0.406 |
| Cyp2c19-inh | 0.802 |
| Cyp2c19-sub | 0.361 |
| Cl | 4.976 |
| T12 | 0.031 |
| H-ht | 0.728 |
| Dili | 0.905 |
| Roa | 0.079 |
| Fdamdd | 0.859 |
| Skinsen | 0.1 |
| Ec | 0.011 |
| Ei | 0.384 |
| Respiratory | 0.934 |
| Bcf | 2.496 |
| Igc50 | 4.97 |
| Lc50 | 6.15 |
| Lc50dm | 6.073 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.911 |
| Nr-aromatase | 0.982 |
| Nr-er | 0.509 |
| Nr-er-lbd | 0.243 |
| Nr-ppar-gamma | 0.9 |
| Sr-are | 0.95 |
| Sr-atad5 | 0.446 |
| Sr-hse | 0.987 |
| Sr-mmp | 0.968 |
| Sr-p53 | 0.643 |
| Vol | 375.849 |
| Dense | 1.006 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 4 |
| Qed | 0.596 |
| Synth | 3.491 |
| Fsp3 | 0.579 |
| Mce-18 | 60.067 |
| Natural product-likeness | -0.822 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |