| General Information | |
|---|---|
| ZINC ID | ZINC000014688371 |
| Molecular Weight (Da) | 433 |
| SMILES | Cc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C23N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.787 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 2.804 |
| Activity (Ki) in nM | 91.2011 |
| Polar Surface Area (PSA) | 84.09 |
| 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 | 0.83306896 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.43 |
| Xlogp3 | 3.24 |
| Wlogp | 3.66 |
| Mlogp | 2.5 |
| Silicos-it log p | 2.89 |
| Consensus log p | 3.15 |
| Esol log s | -4.32 |
| Esol solubility (mg/ml) | 0.0209 |
| Esol solubility (mol/l) | 0.0000484 |
| Esol class | Moderately |
| Ali log s | -4.68 |
| Ali solubility (mg/ml) | 0.00905 |
| Ali solubility (mol/l) | 0.0000209 |
| Ali class | Moderately |
| Silicos-it logsw | -5.26 |
| Silicos-it solubility (mg/ml) | 0.00238 |
| Silicos-it solubility (mol/l) | 0.00000551 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.64 |
| 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 | 1 |
| Synthetic accessibility | 5.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.339 |
| Logd | 3.437 |
| Logp | 4.06 |
| F (20%) | 0.006 |
| F (30%) | 0.017 |
| Mdck | - |
| Ppb | 94.44% |
| Vdss | 1.273 |
| Fu | 3.54% |
| Cyp1a2-inh | 0.088 |
| Cyp1a2-sub | 0.103 |
| Cyp2c19-inh | 0.779 |
| Cyp2c19-sub | 0.13 |
| Cl | 4.174 |
| T12 | 0.04 |
| H-ht | 0.884 |
| Dili | 0.327 |
| Roa | 0.166 |
| Fdamdd | 0.263 |
| Skinsen | 0.015 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.035 |
| Bcf | 0.912 |
| Igc50 | 3.156 |
| Lc50 | 4.536 |
| Lc50dm | 4.689 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.095 |
| Nr-aromatase | 0.809 |
| Nr-er | 0.211 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.577 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.084 |
| Sr-mmp | 0.52 |
| Sr-p53 | 0.014 |
| Vol | 428.699 |
| Dense | 1.008 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.776 |
| Synth | 3.556 |
| Fsp3 | 0.696 |
| Mce-18 | 78.821 |
| Natural product-likeness | -1.614 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |