| General Information | |
|---|---|
| ZINC ID | ZINC000095559959 |
| Molecular Weight (Da) | 426 |
| SMILES | O=C(CN1CCCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2 |
| Molecular Formula | C21F2N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.352 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 3.469 |
| Activity (Ki) in nM | 25.704 |
| Polar Surface Area (PSA) | 80.89 |
| 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 | 0.52 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.71 |
| Ilogp | 3.48 |
| Xlogp3 | 4.43 |
| Wlogp | 3.81 |
| Mlogp | 2.82 |
| Silicos-it log p | 4.86 |
| Consensus log p | 3.88 |
| Esol log s | -5 |
| Esol solubility (mg/ml) | 0.00425 |
| Esol solubility (mol/l) | 0.00000998 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 0.000605 |
| Ali solubility (mol/l) | 0.00000142 |
| Ali class | Moderately |
| Silicos-it logsw | -5.03 |
| Silicos-it solubility (mg/ml) | 0.00402 |
| Silicos-it solubility (mol/l) | 0.00000944 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.75 |
| 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 | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.561 |
| Logd | 3.37 |
| Logp | 3.944 |
| F (20%) | 0.993 |
| F (30%) | 0.918 |
| Mdck | 1.16E-05 |
| Ppb | 0.9483 |
| Vdss | 1.798 |
| Fu | 0.0586 |
| Cyp1a2-inh | 0.184 |
| Cyp1a2-sub | 0.95 |
| Cyp2c19-inh | 0.736 |
| Cyp2c19-sub | 0.771 |
| Cl | 4.683 |
| T12 | 0.038 |
| H-ht | 0.645 |
| Dili | 0.608 |
| Roa | 0.891 |
| Fdamdd | 0.842 |
| Skinsen | 0.701 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.949 |
| Bcf | 0.909 |
| Igc50 | 3.229 |
| Lc50 | 4.338 |
| Lc50dm | 4.33 |
| Nr-ar | 0.685 |
| Nr-ar-lbd | 0.576 |
| Nr-ahr | 0.858 |
| Nr-aromatase | 0.054 |
| Nr-er | 0.119 |
| Nr-er-lbd | 0.635 |
| Nr-ppar-gamma | 0.804 |
| Sr-are | 0.366 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.202 |
| Sr-p53 | 0.042 |
| Vol | 408.215 |
| Dense | 1.042 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.796 |
| Synth | 2.53 |
| Fsp3 | 0.714 |
| Mce-18 | 63.889 |
| Natural product-likeness | -2.082 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |