| General Information | |
|---|---|
| ZINC ID | ZINC000013755920 |
| Molecular Weight (Da) | 442 |
| SMILES | O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2cc(N=C=S)ccc12 |
| Molecular Formula | C26N3O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.09 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 5 |
| Activity (Ki) in nM | 158.489 |
| Polar Surface Area (PSA) | 78.92 |
| 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 | 1.04123628 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.12 |
| Xlogp3 | 5.59 |
| Wlogp | 4.71 |
| Mlogp | 3.75 |
| Silicos-it log p | 6.29 |
| Consensus log p | 4.89 |
| Esol log s | -6.14 |
| Esol solubility (mg/ml) | 0.000318 |
| Esol solubility (mol/l) | 0.00000072 |
| Esol class | Poorly sol |
| Ali log s | -7.01 |
| Ali solubility (mg/ml) | 0.0000432 |
| Ali solubility (mol/l) | 9.79E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.67 |
| Silicos-it solubility (mg/ml) | 0.00000933 |
| Silicos-it solubility (mol/l) | 2.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.02 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.626 |
| Logd | 4.381 |
| Logp | 5.48 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 96.56% |
| Vdss | 2.322 |
| Fu | 2.17% |
| Cyp1a2-inh | 0.365 |
| Cyp1a2-sub | 0.726 |
| Cyp2c19-inh | 0.368 |
| Cyp2c19-sub | 0.128 |
| Cl | 4.758 |
| T12 | 0.011 |
| H-ht | 0.658 |
| Dili | 0.977 |
| Roa | 0.689 |
| Fdamdd | 0.363 |
| Skinsen | 0.678 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.498 |
| Bcf | 1.526 |
| Igc50 | 5.52 |
| Lc50 | 6.611 |
| Lc50dm | 6.438 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.13 |
| Nr-ahr | 0.964 |
| Nr-aromatase | 0.947 |
| Nr-er | 0.647 |
| Nr-er-lbd | 0.639 |
| Nr-ppar-gamma | 0.936 |
| Sr-are | 0.945 |
| Sr-atad5 | 0.469 |
| Sr-hse | 0.954 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.947 |
| Vol | 452.912 |
| Dense | 0.974 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 6 |
| Surechembl | 3 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 6 |
| Qed | 0.238 |
| Synth | 2.673 |
| Fsp3 | 0.231 |
| Mce-18 | 56.25 |
| Natural product-likeness | -1.26 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |