| General Information | |
|---|---|
| ZINC ID | ZINC000000390194 |
| Molecular Weight (Da) | 323 |
| SMILES | Cc1nc(N2CCC(C)CC2)c2cc(-c3ccccc3)sc2n1 |
| Molecular Formula | C19N3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.255 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 23 |
| LogP | 4.921 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 57.26 |
| 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 | 1.02835643 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.76 |
| Xlogp3 | 5.35 |
| Wlogp | 4.52 |
| Mlogp | 3.41 |
| Silicos-it log p | 5.21 |
| Consensus log p | 4.45 |
| Esol log s | -5.57 |
| Esol solubility (mg/ml) | 8.78E-04 |
| Esol solubility (mol/l) | 2.71E-06 |
| Esol class | Moderately |
| Ali log s | -6.31 |
| Ali solubility (mg/ml) | 1.60E-04 |
| Ali solubility (mol/l) | 4.95E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.36 |
| Silicos-it solubility (mg/ml) | 1.41E-04 |
| Silicos-it solubility (mol/l) | 4.37E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.47 |
| 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 | 1 |
| Synthetic accessibility | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.801 |
| Logd | 4.506 |
| Logp | 5.877 |
| F (20%) | 0.088 |
| F (30%) | 0.935 |
| Mdck | 1.89E-05 |
| Ppb | 0.9783 |
| Vdss | 1.152 |
| Fu | 0.0173 |
| Cyp1a2-inh | 0.702 |
| Cyp1a2-sub | 0.817 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.139 |
| Cl | 4.436 |
| T12 | 0.026 |
| H-ht | 0.901 |
| Dili | 0.923 |
| Roa | 0.178 |
| Fdamdd | 0.214 |
| Skinsen | 0.319 |
| Ec | 0.004 |
| Ei | 0.123 |
| Respiratory | 0.181 |
| Bcf | 2.365 |
| Igc50 | 4.795 |
| Lc50 | 5.84 |
| Lc50dm | 5.657 |
| Nr-ar | 0.122 |
| Nr-ar-lbd | 0.883 |
| Nr-ahr | 0.988 |
| Nr-aromatase | 0.609 |
| Nr-er | 0.913 |
| Nr-er-lbd | 0.382 |
| Nr-ppar-gamma | 0.953 |
| Sr-are | 0.935 |
| Sr-atad5 | 0.97 |
| Sr-hse | 0.774 |
| Sr-mmp | 0.867 |
| Sr-p53 | 0.933 |
| Vol | 335.998 |
| Dense | 0.962 |
| Flex | 22 |
| Nstereo | 0.091 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.671 |
| Fsp3 | 2.227 |
| Mce-18 | 0.368 |
| Natural product-likeness | 47.692 |
| Alarm nmr | -1.754 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |