| General Information | |
|---|---|
| ZINC ID | ZINC000005184977 |
| Molecular Weight (Da) | 306 |
| SMILES | O=C(NC(=S)N1CCCCC1)C12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C17N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.777 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 21 |
| LogP | 4.256 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 64.43 |
| 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 | 0.6732856 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.88 |
| Ilogp | 2.91 |
| Xlogp3 | 3.36 |
| Wlogp | 2.71 |
| Mlogp | 3.06 |
| Silicos-it log p | 3.6 |
| Consensus log p | 3.13 |
| Esol log s | -3.59 |
| Esol solubility (mg/ml) | 7.83E-02 |
| Esol solubility (mol/l) | 2.55E-04 |
| Esol class | Soluble |
| Ali log s | -4.39 |
| Ali solubility (mg/ml) | 1.25E-02 |
| Ali solubility (mol/l) | 4.07E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -2.81 |
| Silicos-it solubility (mg/ml) | 4.76E-01 |
| Silicos-it solubility (mol/l) | 1.55E-03 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.78 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 4.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.022 |
| Logd | 3.956 |
| Logp | 4.007 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 1.83E-05 |
| Ppb | 0.725 |
| Vdss | 1.137 |
| Fu | 0.1407 |
| Cyp1a2-inh | 0.136 |
| Cyp1a2-sub | 0.585 |
| Cyp2c19-inh | 0.804 |
| Cyp2c19-sub | 0.363 |
| Cl | 3.341 |
| T12 | 0.205 |
| H-ht | 0.49 |
| Dili | 0.144 |
| Roa | 0.512 |
| Fdamdd | 0.054 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.536 |
| Bcf | 1.56 |
| Igc50 | 2.847 |
| Lc50 | 4.321 |
| Lc50dm | 4.203 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.181 |
| Nr-aromatase | 0.125 |
| Nr-er | 0.197 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.202 |
| Sr-are | 0.431 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.874 |
| Sr-mmp | 0.433 |
| Sr-p53 | 0.175 |
| Vol | 312.382 |
| Dense | 0.98 |
| Flex | 20 |
| Nstereo | 0.2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.756 |
| Fsp3 | 3.635 |
| Mce-18 | 0.882 |
| Natural product-likeness | 40.688 |
| Alarm nmr | -1.055 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |