| General Information | |
|---|---|
| ZINC ID | ZINC000006668866 |
| Molecular Weight (Da) | 421 |
| SMILES | Cc1cccc(-c2nnc(SCC(=O)NC3CCCCC3)n2Cc2ccccc2)c1 |
| Molecular Formula | C24N4O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.59 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 5.396 |
| Activity (Ki) in nM | 25.119 |
| Polar Surface Area (PSA) | 85.11 |
| 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 | 1.20009672 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.76 |
| Xlogp3 | 5.05 |
| Wlogp | 4.84 |
| Mlogp | 4.07 |
| Silicos-it log p | 4.58 |
| Consensus log p | 4.46 |
| Esol log s | -5.52 |
| Esol solubility (mg/ml) | 1.27E-03 |
| Esol solubility (mol/l) | 3.02E-06 |
| Esol class | Moderately |
| Ali log s | -6.58 |
| Ali solubility (mg/ml) | 1.11E-04 |
| Ali solubility (mol/l) | 2.64E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.72 |
| Silicos-it solubility (mg/ml) | 8.03E-06 |
| Silicos-it solubility (mol/l) | 1.91E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| 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 | 3 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.902 |
| Logd | 4.128 |
| Logp | 4.659 |
| F (20%) | 0.061 |
| F (30%) | 0.445 |
| Mdck | 3.62E-05 |
| Ppb | 0.9763 |
| Vdss | 1.101 |
| Fu | 0.0223 |
| Cyp1a2-inh | 0.371 |
| Cyp1a2-sub | 0.142 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.112 |
| Cl | 5.589 |
| T12 | 0.105 |
| H-ht | 0.208 |
| Dili | 0.305 |
| Roa | 0.027 |
| Fdamdd | 0.13 |
| Skinsen | 0.895 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.914 |
| Bcf | 0.662 |
| Igc50 | 4.652 |
| Lc50 | 5.221 |
| Lc50dm | 4.89 |
| Nr-ar | 0.096 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.079 |
| Nr-aromatase | 0.865 |
| Nr-er | 0.409 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.962 |
| Sr-are | 0.729 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.065 |
| Sr-mmp | 0.821 |
| Sr-p53 | 0.027 |
| Vol | 436.992 |
| Dense | 0.962 |
| Flex | 24 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.556 |
| Fsp3 | 2.075 |
| Mce-18 | 0.375 |
| Natural product-likeness | 47.273 |
| Alarm nmr | -2.199 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |