| General Information | |
|---|---|
| ZINC ID | ZINC000299832151 |
| Molecular Weight (Da) | 406 |
| SMILES | Cc1ccc(Cn2nc(C(=O)NC3CCCCC3)c3c2-c2c(C)csc2C3)cc1 |
| Molecular Formula | C24N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.244 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.456 |
| Activity (Ki) in nM | 1995.26 |
| Polar Surface Area (PSA) | 75.16 |
| 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 | 1.12789547 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.42 |
| Ilogp | 4.28 |
| Xlogp3 | 5.36 |
| Wlogp | 5.24 |
| Mlogp | 3.86 |
| Silicos-it log p | 6.23 |
| Consensus log p | 4.99 |
| Esol log s | -5.81 |
| Esol solubility (mg/ml) | 0.000629 |
| Esol solubility (mol/l) | 0.00000155 |
| Esol class | Moderately |
| Ali log s | -6.69 |
| Ali solubility (mg/ml) | 0.0000825 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.52 |
| Silicos-it solubility (mg/ml) | 0.0000123 |
| Silicos-it solubility (mol/l) | 3.03E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.97 |
| 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 | 2 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.122 |
| Logd | 4.774 |
| Logp | 5.719 |
| F (20%) | 0.011 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 98.57% |
| Vdss | 2.012 |
| Fu | 1.27% |
| Cyp1a2-inh | 0.198 |
| Cyp1a2-sub | 0.671 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.436 |
| Cl | 9.149 |
| T12 | 0.012 |
| H-ht | 0.818 |
| Dili | 0.672 |
| Roa | 0.767 |
| Fdamdd | 0.883 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.767 |
| Bcf | 1.321 |
| Igc50 | 4.56 |
| Lc50 | 6.082 |
| Lc50dm | 5.036 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.146 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.583 |
| Nr-er-lbd | 0.377 |
| Nr-ppar-gamma | 0.875 |
| Sr-are | 0.515 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.328 |
| Sr-mmp | 0.798 |
| Sr-p53 | 0.876 |
| Vol | 420.076 |
| Dense | 0.965 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.504 |
| Synth | 2.686 |
| Fsp3 | 0.417 |
| Mce-18 | 62.706 |
| Natural product-likeness | -1.477 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |