| General Information | |
|---|---|
| ZINC ID | ZINC000028822609 |
| Molecular Weight (Da) | 376 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CS/C1=Nc1ccc(C#N)cc1 |
| Molecular Formula | C18N3S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.179 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 6.111 |
| Activity (Ki) in nM | 2.291 |
| Polar Surface Area (PSA) | 122.08 |
| 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 | 0.80526113 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.26 |
| Xlogp3 | 5.55 |
| Wlogp | 4.81 |
| Mlogp | 3.21 |
| Silicos-it log p | 5.43 |
| Consensus log p | 4.45 |
| Esol log s | -5.65 |
| Esol solubility (mg/ml) | 0.000837 |
| Esol solubility (mol/l) | 0.00000223 |
| Esol class | Moderately |
| Ali log s | -7.87 |
| Ali solubility (mg/ml) | 0.00000502 |
| Ali solubility (mol/l) | 1.34E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.04 |
| Silicos-it solubility (mg/ml) | 0.00342 |
| Silicos-it solubility (mol/l) | 0.0000091 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| 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 | 4.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.38 |
| Logd | 4.086 |
| Logp | 4.484 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.99E-05 |
| Ppb | 0.9815 |
| Vdss | 1.256 |
| Fu | 0.0151 |
| Cyp1a2-inh | 0.932 |
| Cyp1a2-sub | 0.265 |
| Cyp2c19-inh | 0.79 |
| Cyp2c19-sub | 0.146 |
| Cl | 6.52 |
| T12 | 0.039 |
| H-ht | 0.966 |
| Dili | 0.923 |
| Roa | 0.181 |
| Fdamdd | 0.861 |
| Skinsen | 0.108 |
| Ec | 0.017 |
| Ei | 0.331 |
| Respiratory | 0.952 |
| Bcf | 2.715 |
| Igc50 | 4.759 |
| Lc50 | 5.853 |
| Lc50dm | 5.857 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.118 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.985 |
| Nr-er | 0.566 |
| Nr-er-lbd | 0.367 |
| Nr-ppar-gamma | 0.95 |
| Sr-are | 0.95 |
| Sr-atad5 | 0.673 |
| Sr-hse | 0.984 |
| Sr-mmp | 0.971 |
| Sr-p53 | 0.89 |
| Vol | 364.277 |
| Dense | 1.03 |
| Flex | 0.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 5 |
| Qed | 0.631 |
| Synth | 3.613 |
| Fsp3 | 0.5 |
| Mce-18 | 61.074 |
| Natural product-likeness | -1.089 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |