| General Information | |
|---|---|
| ZINC ID | ZINC000084602114 |
| Molecular Weight (Da) | 403 |
| SMILES | CCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCOC2 |
| Molecular Formula | C22N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.539 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.519 |
| Activity (Ki) in nM | 11.22 |
| Polar Surface Area (PSA) | 95.67 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.88035321 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.45 |
| Xlogp3 | 4.14 |
| Wlogp | 3.77 |
| Mlogp | 2.82 |
| Silicos-it log p | 5.04 |
| Consensus log p | 3.84 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 0.00979 |
| Esol solubility (mol/l) | 0.0000243 |
| Esol class | Moderately |
| Ali log s | -5.86 |
| Ali solubility (mg/ml) | 0.00056 |
| Ali solubility (mol/l) | 0.00000139 |
| Ali class | Moderately |
| Silicos-it logsw | -5.42 |
| Silicos-it solubility (mg/ml) | 0.00153 |
| Silicos-it solubility (mol/l) | 0.0000038 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.82 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 6.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.857 |
| Logd | 4.228 |
| Logp | 4.724 |
| F (20%) | 0.004 |
| F (30%) | 0.01 |
| Mdck | 5.48E-05 |
| Ppb | 0.9781 |
| Vdss | 0.973 |
| Fu | 0.016 |
| Cyp1a2-inh | 0.196 |
| Cyp1a2-sub | 0.332 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.32 |
| Cl | 2.207 |
| T12 | 0.037 |
| H-ht | 0.362 |
| Dili | 0.136 |
| Roa | 0.93 |
| Fdamdd | 0.104 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.527 |
| Bcf | 0.906 |
| Igc50 | 2.958 |
| Lc50 | 4.598 |
| Lc50dm | 5.025 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.058 |
| Nr-ahr | 0.655 |
| Nr-aromatase | 0.549 |
| Nr-er | 0.574 |
| Nr-er-lbd | 0.316 |
| Nr-ppar-gamma | 0.903 |
| Sr-are | 0.516 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.556 |
| Sr-mmp | 0.542 |
| Sr-p53 | 0.715 |
| Vol | 402.613 |
| Dense | 0.999 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.779 |
| Synth | 3.852 |
| Fsp3 | 0.727 |
| Mce-18 | 72.474 |
| Natural product-likeness | -1.403 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |