| General Information | |
|---|---|
| ZINC ID | ZINC000040919296 |
| Molecular Weight (Da) | 430 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CO/C1=Nc1ccc([N+](=O)[O-])c2ccccc12 |
| Molecular Formula | C21N3O3S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.773 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.477 |
| Activity (Ki) in nM | 2.399 |
| Polar Surface Area (PSA) | 125.36 |
| 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 | 0.916 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.37 |
| Xlogp3 | 6.37 |
| Wlogp | 5.29 |
| Mlogp | 3.16 |
| Silicos-it log p | 3.7 |
| Consensus log p | 4.38 |
| Esol log s | -6.51 |
| Esol solubility (mg/ml) | 0.000134 |
| Esol solubility (mol/l) | 0.00000031 |
| Esol class | Poorly sol |
| Ali log s | -8.85 |
| Ali solubility (mg/ml) | 0.0000006 |
| Ali solubility (mol/l) | 1.41E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.59 |
| Silicos-it solubility (mg/ml) | 0.00109 |
| Silicos-it solubility (mol/l) | 0.00000255 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| 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 | 4 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.307 |
| Logd | 4.513 |
| Logp | 5.543 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.02E-05 |
| Ppb | 0.985 |
| Vdss | 1.506 |
| Fu | 0.0095 |
| Cyp1a2-inh | 0.918 |
| Cyp1a2-sub | 0.194 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.237 |
| Cl | 2.172 |
| T12 | 0.02 |
| H-ht | 0.8 |
| Dili | 0.919 |
| Roa | 0.232 |
| Fdamdd | 0.879 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.178 |
| Respiratory | 0.927 |
| Bcf | 2.37 |
| Igc50 | 5.147 |
| Lc50 | 6.192 |
| Lc50dm | 5.489 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.428 |
| Nr-ahr | 0.973 |
| Nr-aromatase | 0.956 |
| Nr-er | 0.513 |
| Nr-er-lbd | 0.694 |
| Nr-ppar-gamma | 0.956 |
| Sr-are | 0.97 |
| Sr-atad5 | 0.877 |
| Sr-hse | 0.975 |
| Sr-mmp | 0.97 |
| Sr-p53 | 0.933 |
| Vol | 412.834 |
| Dense | 1.039 |
| Flex | 0.154 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 7 |
| Surechembl | 4 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 6 |
| Qed | 0.348 |
| Synth | 3.686 |
| Fsp3 | 0.429 |
| Mce-18 | 81.267 |
| Natural product-likeness | -0.657 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |