| General Information | |
|---|---|
| ZINC ID | ZINC000049947019 |
| Molecular Weight (Da) | 305 |
| SMILES | CCCN1CC(C)(C)CS/C1=Nc1ccccc1C(C)C |
| Molecular Formula | C18N2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.176 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 21 |
| LogP | 5.418 |
| Activity (Ki) in nM | 912.011 |
| Polar Surface Area (PSA) | 40.9 |
| 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 | 1.08234596 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.51 |
| Xlogp3 | 5.49 |
| Wlogp | 4.9 |
| Mlogp | 4.26 |
| Silicos-it log p | 5.17 |
| Consensus log p | 4.67 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 2.24E-03 |
| Esol solubility (mol/l) | 7.35E-06 |
| Esol class | Moderately |
| Ali log s | -6.11 |
| Ali solubility (mg/ml) | 2.38E-04 |
| Ali solubility (mol/l) | 7.81E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.76 |
| Silicos-it solubility (mg/ml) | 5.34E-04 |
| Silicos-it solubility (mol/l) | 1.75E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.26 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.243 |
| Logd | 4.778 |
| Logp | 5.087 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 2.03E-05 |
| Ppb | 0.9971 |
| Vdss | 1.974 |
| Fu | 0.0177 |
| Cyp1a2-inh | 0.328 |
| Cyp1a2-sub | 0.944 |
| Cyp2c19-inh | 0.719 |
| Cyp2c19-sub | 0.947 |
| Cl | 5.084 |
| T12 | 0.079 |
| H-ht | 0.579 |
| Dili | 0.797 |
| Roa | 0.103 |
| Fdamdd | 0.098 |
| Skinsen | 0.404 |
| Ec | 0.013 |
| Ei | 0.188 |
| Respiratory | 0.945 |
| Bcf | 2.425 |
| Igc50 | 4.2 |
| Lc50 | 5.199 |
| Lc50dm | 6.029 |
| Nr-ar | 0.563 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.094 |
| Nr-aromatase | 0.944 |
| Nr-er | 0.415 |
| Nr-er-lbd | 0.211 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.252 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.811 |
| Sr-mmp | 0.626 |
| Sr-p53 | 0.009 |
| Vol | 332.728 |
| Dense | 0.914 |
| Flex | 13 |
| Nstereo | 0.308 |
| 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 | 0.752 |
| Fsp3 | 2.853 |
| Mce-18 | 0.611 |
| Natural product-likeness | 30.897 |
| Alarm nmr | -0.633 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |