| General Information | |
|---|---|
| ZINC ID | ZINC000072124806 |
| Molecular Weight (Da) | 473 |
| SMILES | O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)n3)cc2)C(=O)N1C1CC1 |
| Molecular Formula | C23F1N4O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.152 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 2.556 |
| Activity (Ki) in nM | 10 |
| Polar Surface Area (PSA) | 99.27 |
| 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 | 0.8864972 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.21 |
| Xlogp3 | 1.08 |
| Wlogp | 2.04 |
| Mlogp | 1.67 |
| Silicos-it log p | 2.41 |
| Consensus log p | 2.08 |
| Esol log s | -3.32 |
| Esol solubility (mg/ml) | 2.25E-01 |
| Esol solubility (mol/l) | 4.75E-04 |
| Esol class | Soluble |
| Ali log s | -2.76 |
| Ali solubility (mg/ml) | 8.28E-01 |
| Ali solubility (mol/l) | 1.75E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -5.73 |
| Silicos-it solubility (mg/ml) | 8.74E-04 |
| Silicos-it solubility (mol/l) | 1.85E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.42 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.458 |
| Logd | 1.848 |
| Logp | 1.14 |
| F (20%) | 0.937 |
| F (30%) | 0.402 |
| Mdck | 7.06E-06 |
| Ppb | 0.6436 |
| Vdss | 2.058 |
| Fu | 0.2955 |
| Cyp1a2-inh | 0.074 |
| Cyp1a2-sub | 0.159 |
| Cyp2c19-inh | 0.214 |
| Cyp2c19-sub | 0.174 |
| Cl | 5.171 |
| T12 | 0.651 |
| H-ht | 0.972 |
| Dili | 0.701 |
| Roa | 0.024 |
| Fdamdd | 0.954 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.243 |
| Bcf | 0.537 |
| Igc50 | 2.986 |
| Lc50 | 3.613 |
| Lc50dm | 5.874 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.064 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.085 |
| Nr-er-lbd | 0.512 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.812 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.062 |
| Sr-p53 | 0.271 |
| Vol | 446.215 |
| Dense | 1.058 |
| Flex | 29 |
| Nstereo | 0.207 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.591 |
| Fsp3 | 2.993 |
| Mce-18 | 0.391 |
| Natural product-likeness | 70.688 |
| Alarm nmr | -1.465 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |