| General Information | |
|---|---|
| ZINC ID | ZINC000095578343 |
| Molecular Weight (Da) | 410 |
| SMILES | CCCCCn1cc(C(=O)NN(C)C)c(=O)c2ccc(Sc3ccccc3)cc21 |
| Molecular Formula | C23N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.535 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 5.344 |
| Activity (Ki) in nM | 87.0964 |
| Polar Surface Area (PSA) | 79.64 |
| 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 | 1.13993406 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.06 |
| Xlogp3 | 5.83 |
| Wlogp | 4.55 |
| Mlogp | 3.51 |
| Silicos-it log p | 4.03 |
| Consensus log p | 4.2 |
| Esol log s | -5.87 |
| Esol solubility (mg/ml) | 0.000557 |
| Esol solubility (mol/l) | 0.00000136 |
| Esol class | Moderately |
| Ali log s | -7.27 |
| Ali solubility (mg/ml) | 0.0000218 |
| Ali solubility (mol/l) | 5.33E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.44 |
| Silicos-it solubility (mg/ml) | 0.0000148 |
| Silicos-it solubility (mol/l) | 3.62E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.903 |
| Logd | 3.607 |
| Logp | 4.368 |
| F (20%) | 0.009 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 93.10% |
| Vdss | 1.561 |
| Fu | 4.91% |
| Cyp1a2-inh | 0.349 |
| Cyp1a2-sub | 0.949 |
| Cyp2c19-inh | 0.82 |
| Cyp2c19-sub | 0.937 |
| Cl | 6.258 |
| T12 | 0.028 |
| H-ht | 0.565 |
| Dili | 0.961 |
| Roa | 0.038 |
| Fdamdd | 0.579 |
| Skinsen | 0.087 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.646 |
| Bcf | 1.345 |
| Igc50 | 4.61 |
| Lc50 | 4.684 |
| Lc50dm | 5.487 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.885 |
| Nr-aromatase | 0.68 |
| Nr-er | 0.495 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.557 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.696 |
| Sr-mmp | 0.829 |
| Sr-p53 | 0.456 |
| Vol | 426.046 |
| Dense | 0.96 |
| Flex | 0.474 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.438 |
| Synth | 2.507 |
| Fsp3 | 0.304 |
| Mce-18 | 18 |
| Natural product-likeness | -1.097 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |