| General Information | |
|---|---|
| ZINC ID | ZINC000040918953 |
| Molecular Weight (Da) | 397 |
| SMILES | C[C@H](CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1 |
| Molecular Formula | C21Cl1F1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.511 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.718 |
| Activity (Ki) in nM | 1548.82 |
| Polar Surface Area (PSA) | 63.84 |
| 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 | 1.13517248 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.81 |
| Xlogp3 | 5.56 |
| Wlogp | 5.74 |
| Mlogp | 3.63 |
| Silicos-it log p | 5.4 |
| Consensus log p | 4.83 |
| Esol log s | -5.96 |
| Esol solubility (mg/ml) | 0.000433 |
| Esol solubility (mol/l) | 0.00000109 |
| Esol class | Moderately |
| Ali log s | -6.66 |
| Ali solubility (mg/ml) | 0.0000865 |
| Ali solubility (mol/l) | 0.00000021 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.32 |
| Silicos-it solubility (mg/ml) | 0.00000019 |
| Silicos-it solubility (mol/l) | 4.79E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.579 |
| Logd | 4.284 |
| Logp | 5.346 |
| F (20%) | 0.001 |
| F (30%) | 0.087 |
| Mdck | - |
| Ppb | 99.61% |
| Vdss | 3.03 |
| Fu | 0.77% |
| Cyp1a2-inh | 0.985 |
| Cyp1a2-sub | 0.396 |
| Cyp2c19-inh | 0.909 |
| Cyp2c19-sub | 0.064 |
| Cl | 3.066 |
| T12 | 0.046 |
| H-ht | 0.988 |
| Dili | 0.982 |
| Roa | 0.124 |
| Fdamdd | 0.917 |
| Skinsen | 0.192 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.916 |
| Bcf | 2.281 |
| Igc50 | 4.477 |
| Lc50 | 4.683 |
| Lc50dm | 5.581 |
| Nr-ar | 0.079 |
| Nr-ar-lbd | 0.288 |
| Nr-ahr | 0.917 |
| Nr-aromatase | 0.664 |
| Nr-er | 0.317 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.093 |
| Sr-are | 0.79 |
| Sr-atad5 | 0.237 |
| Sr-hse | 0.441 |
| Sr-mmp | 0.604 |
| Sr-p53 | 0.826 |
| Vol | 385.238 |
| Dense | 1.028 |
| Flex | 0.273 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.465 |
| Synth | 2.81 |
| Fsp3 | 0.19 |
| Mce-18 | 42 |
| Natural product-likeness | -2.178 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |