| General Information | |
|---|---|
| ZINC ID | ZINC000013742521 |
| Molecular Weight (Da) | 395 |
| SMILES | COc1ccc(C(=O)c2c(C)n(CCN3CCSCC3)c3ccccc23)cc1 |
| Molecular Formula | C23N2O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.129 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.343 |
| Activity (Ki) in nM | 616.595 |
| Polar Surface Area (PSA) | 59.77 |
| 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 | 0.96184676 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.74 |
| Xlogp3 | 4.11 |
| Wlogp | 3.86 |
| Mlogp | 2.7 |
| Silicos-it log p | 4.71 |
| Consensus log p | 3.82 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 0.00525 |
| Esol solubility (mol/l) | 0.0000133 |
| Esol class | Moderately |
| Ali log s | -5.07 |
| Ali solubility (mg/ml) | 0.00335 |
| Ali solubility (mol/l) | 0.00000849 |
| Ali class | Moderately |
| Silicos-it logsw | -6.73 |
| Silicos-it solubility (mg/ml) | 0.0000733 |
| Silicos-it solubility (mol/l) | 0.00000018 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.79 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.294 |
| Logd | 3.811 |
| Logp | 4.044 |
| F (20%) | 0.006 |
| F (30%) | 0.308 |
| Mdck | - |
| Ppb | 95.18% |
| Vdss | 2.157 |
| Fu | 2.86% |
| Cyp1a2-inh | 0.807 |
| Cyp1a2-sub | 0.955 |
| Cyp2c19-inh | 0.744 |
| Cyp2c19-sub | 0.618 |
| Cl | 9.554 |
| T12 | 0.036 |
| H-ht | 0.668 |
| Dili | 0.938 |
| Roa | 0.274 |
| Fdamdd | 0.266 |
| Skinsen | 0.097 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.358 |
| Bcf | 1.823 |
| Igc50 | 4.47 |
| Lc50 | 6.043 |
| Lc50dm | 6.636 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.803 |
| Nr-aromatase | 0.048 |
| Nr-er | 0.4 |
| Nr-er-lbd | 0.12 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.536 |
| Sr-atad5 | 0.029 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.058 |
| Sr-p53 | 0.57 |
| Vol | 409.13 |
| Dense | 0.963 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.586 |
| Synth | 2.284 |
| Fsp3 | 0.348 |
| Mce-18 | 47.419 |
| Natural product-likeness | -1.123 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |