| General Information | |
|---|---|
| ZINC ID | ZINC000042922429 |
| Molecular Weight (Da) | 574 |
| SMILES | O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]n3)cc(C(F)(F)F)c2)CC1 |
| Molecular Formula | C24F6N5O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.701 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 39 |
| LogP | 3.832 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 107.64 |
| 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 | 0.944 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.05 |
| Xlogp3 | 3.29 |
| Wlogp | 6.77 |
| Mlogp | 3.22 |
| Silicos-it log p | 3.89 |
| Consensus log p | 4.04 |
| Esol log s | -5.26 |
| Esol solubility (mg/ml) | 0.00313 |
| Esol solubility (mol/l) | 0.00000546 |
| Esol class | Moderately |
| Ali log s | -5.23 |
| Ali solubility (mg/ml) | 0.00341 |
| Ali solubility (mol/l) | 0.00000595 |
| Ali class | Moderately |
| Silicos-it logsw | -7.43 |
| Silicos-it solubility (mg/ml) | 0.0000215 |
| Silicos-it solubility (mol/l) | 3.74E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.46 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.05 |
| Logd | 4.167 |
| Logp | 4.486 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 98.17% |
| Vdss | 2.763 |
| Fu | 1.54% |
| Cyp1a2-inh | 0.178 |
| Cyp1a2-sub | 0.23 |
| Cyp2c19-inh | 0.767 |
| Cyp2c19-sub | 0.289 |
| Cl | 4.577 |
| T12 | 0.021 |
| H-ht | 0.992 |
| Dili | 0.979 |
| Roa | 0.934 |
| Fdamdd | 0.91 |
| Skinsen | 0.012 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.866 |
| Bcf | 1.481 |
| Igc50 | 3.998 |
| Lc50 | 5.232 |
| Lc50dm | 6.158 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.143 |
| Nr-aromatase | 0.86 |
| Nr-er | 0.327 |
| Nr-er-lbd | 0.049 |
| Nr-ppar-gamma | 0.107 |
| Sr-are | 0.863 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.648 |
| Sr-p53 | 0.043 |
| Vol | 493.419 |
| Dense | 1.162 |
| Flex | 0.276 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.463 |
| Synth | 3.734 |
| Fsp3 | 0.375 |
| Mce-18 | 119.848 |
| Natural product-likeness | -1.497 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |