| General Information | |
|---|---|
| ZINC ID | ZINC000013674224 |
| Molecular Weight (Da) | 401 |
| SMILES | O=C(CCC/C=CC/C=CC/C=CC/C=CCCCCCN=C=S)NC1CC1 |
| Molecular Formula | C24N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.879 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 28 |
| LogP | 6.652 |
| Activity (Ki) in nM | 48.978 |
| Polar Surface Area (PSA) | 73.55 |
| 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 | 1.022 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.89 |
| Xlogp3 | 5.05 |
| Wlogp | 6.43 |
| Mlogp | 3.27 |
| Silicos-it log p | 5.27 |
| Consensus log p | 4.43 |
| Esol log s | -5.71 |
| Esol solubility (mg/ml) | 0.000833 |
| Esol solubility (mol/l) | 0.00000195 |
| Esol class | Moderately |
| Ali log s | -5.75 |
| Ali solubility (mg/ml) | 0.000765 |
| Ali solubility (mol/l) | 0.00000179 |
| Ali class | Moderately |
| Silicos-it logsw | -8.02 |
| Silicos-it solubility (mg/ml) | 0.00000409 |
| Silicos-it solubility (mol/l) | 9.59E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.32 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.913 |
| Logd | 3.221 |
| Logp | 3.003 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 8.00E-05 |
| Ppb | 0.9673 |
| Vdss | 1.449 |
| Fu | 0.0199 |
| Cyp1a2-inh | 0.098 |
| Cyp1a2-sub | 0.684 |
| Cyp2c19-inh | 0.181 |
| Cyp2c19-sub | 0.068 |
| Cl | 3.641 |
| T12 | 0.936 |
| H-ht | 0.2 |
| Dili | 0.054 |
| Roa | 0.007 |
| Fdamdd | 0.417 |
| Skinsen | 0.973 |
| Ec | 0.004 |
| Ei | 0.017 |
| Respiratory | 0.944 |
| Bcf | 0.911 |
| Igc50 | 5.561 |
| Lc50 | 3.392 |
| Lc50dm | 5.512 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.563 |
| Nr-ahr | 0.301 |
| Nr-aromatase | 0.866 |
| Nr-er | 0.504 |
| Nr-er-lbd | 0.065 |
| Nr-ppar-gamma | 0.992 |
| Sr-are | 0.866 |
| Sr-atad5 | 0.424 |
| Sr-hse | 0.993 |
| Sr-mmp | 0.897 |
| Sr-p53 | 0.979 |
| Vol | 445.941 |
| Dense | 0.898 |
| Flex | 1.8 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 4 |
| Qed | 0.131 |
| Synth | 3.2 |
| Fsp3 | 0.583 |
| Mce-18 | 5.789 |
| Natural product-likeness | 0.427 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |