| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000254134671 |
| Molecular Weight (Da) | 464 |
| SMILES | Cc1cc(C2=NN(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)C[C@H]2Cc2ccccc2)ccc1Cl |
| Molecular Formula | C28Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000254134671 |
| Molar Refractivity | 134.408 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 7.424 |
| Activity (Ki) in nM | 691.831 |
| Polar Surface Area (PSA) | 44.7 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000254134671 |
| 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 | - |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 1.10399806 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 0 |
| Xlogp3 | 6.95 |
| Wlogp | 5.69 |
| Mlogp | 5.75 |
| Silicos-it log p | 6.38 |
| Consensus log p | 4.95 |
| Esol log s | -6.97 |
| Esol solubility (mg/ml) | 4.99E-05 |
| Esol solubility (mol/l) | 1.07E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.7 |
| Ali solubility (mg/ml) | 9.22E-06 |
| Ali solubility (mol/l) | 1.99E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.77 |
| Silicos-it solubility (mg/ml) | 7.90E-07 |
| Silicos-it solubility (mol/l) | 1.70E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.2 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 5.96 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -6 |
| Logd | 5.569 |
| Logp | 6.868 |
| F (20%) | 0.005 |
| F (30%) | 0.445 |
| Mdck | 3.50E-05 |
| Ppb | 0.9783 |
| Vdss | 0.801 |
| Fu | 0.0227 |
| Cyp1a2-inh | 0.147 |
| Cyp1a2-sub | 0.902 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.771 |
| Cl | 2.761 |
| T12 | 0.042 |
| H-ht | 0.276 |
| Dili | 0.544 |
| Roa | 0.173 |
| Fdamdd | 0.914 |
| Skinsen | 0.095 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.894 |
| Bcf | 2.409 |
| Igc50 | 5.077 |
| Lc50 | 6.391 |
| Lc50dm | 6.578 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.159 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.702 |
| Nr-er-lbd | 0.043 |
| Nr-ppar-gamma | 0.762 |
| Sr-are | 0.123 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.445 |
| Sr-mmp | 0.901 |
| Sr-p53 | 0.553 |
| Vol | 485.962 |
| Dense | 0.953 |
| Flex | 26 |
| Nstereo | 0.231 |
| Nongenotoxic carcinogenicity | 4 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.556 |
| Fsp3 | 4.703 |
| Mce-18 | 0.5 |
| Natural product-likeness | 106.286 |
| Alarm nmr | 0.075 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |