| General Information | |
|---|---|
| ZINC ID | ZINC000040918047 |
| Molecular Weight (Da) | 441 |
| SMILES | CC1(C)CCCc2cc(N3CCC(c4nc(-c5ccc(F)cc5Cl)no4)CC3)cnc21 |
| Molecular Formula | C24Cl1F1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.068 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 5.807 |
| Activity (Ki) in nM | 724.436 |
| Polar Surface Area (PSA) | 55.05 |
| 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 | 1.14931845 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.31 |
| Xlogp3 | 5.96 |
| Wlogp | 5.96 |
| Mlogp | 4.18 |
| Silicos-it log p | 5.86 |
| Consensus log p | 5.26 |
| Esol log s | -6.54 |
| Esol solubility (mg/ml) | 0.000128 |
| Esol solubility (mol/l) | 0.00000029 |
| Esol class | Poorly sol |
| Ali log s | -6.89 |
| Ali solubility (mg/ml) | 0.0000566 |
| Ali solubility (mol/l) | 0.00000012 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.67 |
| Silicos-it solubility (mg/ml) | 0.00000093 |
| Silicos-it solubility (mol/l) | 2.12E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.76 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.534 |
| Logd | 4.595 |
| Logp | 6.462 |
| F (20%) | 0.001 |
| F (30%) | 0.015 |
| Mdck | - |
| Ppb | 99.93% |
| Vdss | 3.217 |
| Fu | 0.75% |
| Cyp1a2-inh | 0.196 |
| Cyp1a2-sub | 0.883 |
| Cyp2c19-inh | 0.73 |
| Cyp2c19-sub | 0.088 |
| Cl | 2.644 |
| T12 | 0.019 |
| H-ht | 0.976 |
| Dili | 0.975 |
| Roa | 0.647 |
| Fdamdd | 0.925 |
| Skinsen | 0.892 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.921 |
| Bcf | 2.288 |
| Igc50 | 4.867 |
| Lc50 | 5.471 |
| Lc50dm | 6.281 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.596 |
| Nr-ahr | 0.731 |
| Nr-aromatase | 0.89 |
| Nr-er | 0.405 |
| Nr-er-lbd | 0.175 |
| Nr-ppar-gamma | 0.894 |
| Sr-are | 0.805 |
| Sr-atad5 | 0.29 |
| Sr-hse | 0.683 |
| Sr-mmp | 0.679 |
| Sr-p53 | 0.917 |
| Vol | 433.842 |
| Dense | 1.015 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.505 |
| Synth | 2.842 |
| Fsp3 | 0.458 |
| Mce-18 | 70.4 |
| Natural product-likeness | -1.42 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |