| General Information | |
|---|---|
| ZINC ID | ZINC000299831721 |
| Molecular Weight (Da) | 421 |
| SMILES | Cc1ccc(Cn2nc(C(=O)NN3CCCCCC3)c3c2-c2c(C)csc2C3)cc1 |
| Molecular Formula | C24N4O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.568 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 5.087 |
| Activity (Ki) in nM | 69.183 |
| Polar Surface Area (PSA) | 78.4 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.01487731 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.9 |
| Xlogp3 | 4.98 |
| Wlogp | 4.32 |
| Mlogp | 3.84 |
| Silicos-it log p | 5.34 |
| Consensus log p | 4.48 |
| Esol log s | -5.65 |
| Esol solubility (mg/ml) | 0.000942 |
| Esol solubility (mol/l) | 0.00000224 |
| Esol class | Moderately |
| Ali log s | -6.37 |
| Ali solubility (mg/ml) | 0.000181 |
| Ali solubility (mol/l) | 0.00000043 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.07 |
| Silicos-it solubility (mg/ml) | 0.0000356 |
| Silicos-it solubility (mol/l) | 8.47E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.33 |
| 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 | 4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.398 |
| Logd | 4.428 |
| Logp | 4.603 |
| F (20%) | 0.012 |
| F (30%) | 0.003 |
| Mdck | 2.11E-05 |
| Ppb | 0.9831 |
| Vdss | 1.795 |
| Fu | 0.0202 |
| Cyp1a2-inh | 0.091 |
| Cyp1a2-sub | 0.719 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.862 |
| Cl | 10.297 |
| T12 | 0.021 |
| H-ht | 0.922 |
| Dili | 0.852 |
| Roa | 0.502 |
| Fdamdd | 0.49 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.918 |
| Bcf | 1.163 |
| Igc50 | 4.245 |
| Lc50 | 6.109 |
| Lc50dm | 4.644 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.778 |
| Nr-aromatase | 0.933 |
| Nr-er | 0.503 |
| Nr-er-lbd | 0.45 |
| Nr-ppar-gamma | 0.748 |
| Sr-are | 0.532 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.216 |
| Sr-mmp | 0.742 |
| Sr-p53 | 0.787 |
| Vol | 431.072 |
| Dense | 0.975 |
| Flex | 0.185 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.521 |
| Synth | 2.864 |
| Fsp3 | 0.417 |
| Mce-18 | 62.706 |
| Natural product-likeness | -1.453 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |