| General Information | |
|---|---|
| ZINC ID | ZINC000169310798 |
| Molecular Weight (Da) | 404 |
| SMILES | CC[C@@H](C)Cn1c(C(C)(C)C)nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc21 |
| Molecular Formula | C21F1N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.776 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.503 |
| Activity (Ki) in nM | 0.257 |
| Polar Surface Area (PSA) | 73.23 |
| 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 | 0.87204843 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.34 |
| Xlogp3 | 4.93 |
| Wlogp | 6.25 |
| Mlogp | 3.49 |
| Silicos-it log p | 4.34 |
| Consensus log p | 4.47 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 1.44E-03 |
| Esol solubility (mol/l) | 3.56E-06 |
| Esol class | Moderately |
| Ali log s | -6.2 |
| Ali solubility (mg/ml) | 2.52E-04 |
| Ali solubility (mol/l) | 6.24E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.2 |
| Silicos-it solubility (mg/ml) | 2.57E-05 |
| Silicos-it solubility (mol/l) | 6.37E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.26 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.942 |
| Logd | 3.743 |
| Logp | 4.433 |
| F (20%) | 0.004 |
| F (30%) | 0.012 |
| Mdck | 3.19E-05 |
| Ppb | 0.9438 |
| Vdss | 0.967 |
| Fu | 0.0761 |
| Cyp1a2-inh | 0.253 |
| Cyp1a2-sub | 0.893 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.754 |
| Cl | 1.301 |
| T12 | 0.062 |
| H-ht | 0.872 |
| Dili | 0.987 |
| Roa | 0.389 |
| Fdamdd | 0.965 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.7 |
| Bcf | 0.76 |
| Igc50 | 4.09 |
| Lc50 | 4.163 |
| Lc50dm | 4.724 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.088 |
| Nr-aromatase | 0.815 |
| Nr-er | 0.262 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.637 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.725 |
| Sr-p53 | 0.01 |
| Vol | 402.795 |
| Dense | 1.001 |
| Flex | 18 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.577 |
| Fsp3 | 3.19 |
| Mce-18 | 0.429 |
| Natural product-likeness | 46 |
| Alarm nmr | -1.324 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |