| General Information | |
|---|---|
| ZINC ID | ZINC000084587626 |
| Molecular Weight (Da) | 518 |
| SMILES | O=C(NCCO)C1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)ns2)CC1 |
| Molecular Formula | C25Cl1N5O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.414 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 2.451 |
| Activity (Ki) in nM | 79.4328 |
| Polar Surface Area (PSA) | 120.75 |
| 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 | 0.636 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.56 |
| Ilogp | 4.21 |
| Xlogp3 | 2.61 |
| Wlogp | 3.03 |
| Mlogp | 1.21 |
| Silicos-it log p | 4.47 |
| Consensus log p | 3.11 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 0.0207 |
| Esol solubility (mol/l) | 0.00004 |
| Esol class | Moderately |
| Ali log s | -4.8 |
| Ali solubility (mg/ml) | 0.0083 |
| Ali solubility (mol/l) | 0.000016 |
| Ali class | Moderately |
| Silicos-it logsw | -6.35 |
| Silicos-it solubility (mg/ml) | 0.00023 |
| Silicos-it solubility (mol/l) | 0.00000044 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.61 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.479 |
| Logd | 2.909 |
| Logp | 2.642 |
| F (20%) | 0.937 |
| F (30%) | 0.936 |
| Mdck | - |
| Ppb | 86.71% |
| Vdss | 3.249 |
| Fu | 11.39% |
| Cyp1a2-inh | 0.092 |
| Cyp1a2-sub | 0.191 |
| Cyp2c19-inh | 0.809 |
| Cyp2c19-sub | 0.07 |
| Cl | 8.177 |
| T12 | 0.064 |
| H-ht | 0.97 |
| Dili | 0.362 |
| Roa | 0.721 |
| Fdamdd | 0.922 |
| Skinsen | 0.082 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.921 |
| Bcf | 0.315 |
| Igc50 | 2.138 |
| Lc50 | 2.991 |
| Lc50dm | 4.212 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.503 |
| Nr-aromatase | 0.187 |
| Nr-er | 0.162 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.532 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.831 |
| Sr-mmp | 0.164 |
| Sr-p53 | 0.072 |
| Vol | 494.793 |
| Dense | 1.045 |
| Flex | 0.321 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.474 |
| Synth | 2.996 |
| Fsp3 | 0.56 |
| Mce-18 | 65.333 |
| Natural product-likeness | -1.554 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |