| General Information | |
|---|---|
| ZINC ID | ZINC000062225219 |
| Molecular Weight (Da) | 370 |
| SMILES | CCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)C[C@@H]1c1ccsc1 |
| Molecular Formula | C21N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.38 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 4.578 |
| Activity (Ki) in nM | 61.66 |
| Polar Surface Area (PSA) | 72.94 |
| 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 | 0.972 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.43 |
| Ilogp | 4 |
| Xlogp3 | 4.17 |
| Wlogp | 4.47 |
| Mlogp | 3.87 |
| Silicos-it log p | 5.34 |
| Consensus log p | 4.37 |
| Esol log s | -4.54 |
| Esol solubility (mg/ml) | 0.0106 |
| Esol solubility (mol/l) | 0.0000286 |
| Esol class | Moderately |
| Ali log s | -5.41 |
| Ali solubility (mg/ml) | 0.00144 |
| Ali solubility (mol/l) | 0.00000389 |
| Ali class | Moderately |
| Silicos-it logsw | -6.52 |
| Silicos-it solubility (mg/ml) | 0.000111 |
| Silicos-it solubility (mol/l) | 0.00000029 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.59 |
| 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 | 3 |
| Synthetic accessibility | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.503 |
| Logd | 4.37 |
| Logp | 4.952 |
| F (20%) | 0.005 |
| F (30%) | 0.009 |
| Mdck | 4.41E-05 |
| Ppb | 0.8547 |
| Vdss | 0.881 |
| Fu | 0.0851 |
| Cyp1a2-inh | 0.595 |
| Cyp1a2-sub | 0.686 |
| Cyp2c19-inh | 0.954 |
| Cyp2c19-sub | 0.919 |
| Cl | 1.307 |
| T12 | 0.09 |
| H-ht | 0.702 |
| Dili | 0.967 |
| Roa | 0.062 |
| Fdamdd | 0.045 |
| Skinsen | 0.171 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.95 |
| Bcf | 0.933 |
| Igc50 | 3.985 |
| Lc50 | 6.009 |
| Lc50dm | 4.132 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.516 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.868 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.829 |
| Sr-are | 0.199 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.533 |
| Sr-mmp | 0.926 |
| Sr-p53 | 0.04 |
| Vol | 387.937 |
| Dense | 0.952 |
| Flex | 0.471 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.734 |
| Synth | 3.322 |
| Fsp3 | 0.429 |
| Mce-18 | 56.4 |
| Natural product-likeness | -1.21 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |