| General Information | |
|---|---|
| ZINC ID | ZINC000045358819 |
| Molecular Weight (Da) | 382 |
| SMILES | CSc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nc(C)n1-c1ccccc1 |
| Molecular Formula | C22N3O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.608 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.441 |
| Activity (Ki) in nM | 6.31 |
| Polar Surface Area (PSA) | 72.22 |
| 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 | 0.89826995 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.92 |
| Xlogp3 | 5.2 |
| Wlogp | 4.6 |
| Mlogp | 3.75 |
| Silicos-it log p | 3.85 |
| Consensus log p | 4.26 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 1.34E-03 |
| Esol solubility (mol/l) | 3.52E-06 |
| Esol class | Moderately |
| Ali log s | -6.46 |
| Ali solubility (mg/ml) | 1.31E-04 |
| Ali solubility (mol/l) | 3.44E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.82 |
| Silicos-it solubility (mg/ml) | 5.83E-04 |
| Silicos-it solubility (mol/l) | 1.53E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.94 |
| 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 | 5.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.321 |
| Logd | 4.473 |
| Logp | 4.487 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 5.36E-05 |
| Ppb | 0.8273 |
| Vdss | 0.968 |
| Fu | 0.0226 |
| Cyp1a2-inh | 0.299 |
| Cyp1a2-sub | 0.15 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.114 |
| Cl | 4.047 |
| T12 | 0.085 |
| H-ht | 0.795 |
| Dili | 0.167 |
| Roa | 0.086 |
| Fdamdd | 0.636 |
| Skinsen | 0.132 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.905 |
| Bcf | 1.899 |
| Igc50 | 3.86 |
| Lc50 | 4.994 |
| Lc50dm | 6.17 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.607 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.144 |
| Nr-er-lbd | 0.002 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.569 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.735 |
| Sr-mmp | 0.448 |
| Sr-p53 | 0.676 |
| Vol | 390.757 |
| Dense | 0.976 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.787 |
| Fsp3 | 3.86 |
| Mce-18 | 0.545 |
| Natural product-likeness | 69.882 |
| Alarm nmr | -1.128 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |