| General Information | |
|---|---|
| ZINC ID | ZINC000071295776 |
| Molecular Weight (Da) | 462 |
| SMILES | CCc1sc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)nc1CN(CC)CCO |
| Molecular Formula | C24Cl1N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.486 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 4.432 |
| Activity (Ki) in nM | 1.9953 |
| Polar Surface Area (PSA) | 78.76 |
| 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 | 0.725 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.6 |
| Xlogp3 | 4.24 |
| Wlogp | 5.07 |
| Mlogp | 2.67 |
| Silicos-it log p | 6.24 |
| Consensus log p | 4.56 |
| Esol log s | -5.12 |
| Esol solubility (mg/ml) | 0.00354 |
| Esol solubility (mol/l) | 0.00000765 |
| Esol class | Moderately |
| Ali log s | -5.61 |
| Ali solubility (mg/ml) | 0.00115 |
| Ali solubility (mol/l) | 0.00000248 |
| Ali class | Moderately |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 0.0000283 |
| Silicos-it solubility (mol/l) | 6.12E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.11 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.186 |
| Logd | 4.09 |
| Logp | 4.618 |
| F (20%) | 0.535 |
| F (30%) | 0.056 |
| Mdck | - |
| Ppb | 96.88% |
| Vdss | 2.786 |
| Fu | 1.76% |
| Cyp1a2-inh | 0.761 |
| Cyp1a2-sub | 0.861 |
| Cyp2c19-inh | 0.935 |
| Cyp2c19-sub | 0.074 |
| Cl | 10.285 |
| T12 | 0.027 |
| H-ht | 0.966 |
| Dili | 0.448 |
| Roa | 0.331 |
| Fdamdd | 0.511 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.459 |
| Bcf | 1.355 |
| Igc50 | 3.753 |
| Lc50 | 4.228 |
| Lc50dm | 4.21 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.363 |
| Nr-ahr | 0.547 |
| Nr-aromatase | 0.939 |
| Nr-er | 0.252 |
| Nr-er-lbd | 0.237 |
| Nr-ppar-gamma | 0.892 |
| Sr-are | 0.247 |
| Sr-atad5 | 0.074 |
| Sr-hse | 0.657 |
| Sr-mmp | 0.34 |
| Sr-p53 | 0.669 |
| Vol | 457.906 |
| Dense | 1.007 |
| Flex | 0.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.474 |
| Synth | 3.022 |
| Fsp3 | 0.542 |
| Mce-18 | 49.946 |
| Natural product-likeness | -1.479 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |