| General Information | |
|---|---|
| ZINC ID | ZINC000028648889 |
| Molecular Weight (Da) | 386 |
| SMILES | Cc1ccc(-c2ncc(C(=O)NC3CCCCC3)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C25N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.474 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.89 |
| Activity (Ki) in nM | 12.8825 |
| Polar Surface Area (PSA) | 54.88 |
| 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 | 1.139 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.35 |
| Xlogp3 | 5.26 |
| Wlogp | 5.49 |
| Mlogp | 3.18 |
| Silicos-it log p | 5.77 |
| Consensus log p | 4.81 |
| Esol log s | -5.67 |
| Esol solubility (mg/ml) | 0.000818 |
| Esol solubility (mol/l) | 0.00000212 |
| Esol class | Moderately |
| Ali log s | -6.16 |
| Ali solubility (mg/ml) | 0.000265 |
| Ali solubility (mol/l) | 0.00000068 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.83 |
| Silicos-it solubility (mg/ml) | 0.00000056 |
| Silicos-it solubility (mol/l) | 1.47E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.92 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.741 |
| Logd | 4.705 |
| Logp | 5.892 |
| F (20%) | 0.14 |
| F (30%) | 0.899 |
| Mdck | - |
| Ppb | 98.19% |
| Vdss | 2.912 |
| Fu | 0.77% |
| Cyp1a2-inh | 0.275 |
| Cyp1a2-sub | 0.356 |
| Cyp2c19-inh | 0.612 |
| Cyp2c19-sub | 0.07 |
| Cl | 5.284 |
| T12 | 0.03 |
| H-ht | 0.889 |
| Dili | 0.976 |
| Roa | 0.677 |
| Fdamdd | 0.424 |
| Skinsen | 0.064 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.547 |
| Bcf | 1.793 |
| Igc50 | 4.882 |
| Lc50 | 5.593 |
| Lc50dm | 5.574 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.123 |
| Nr-ahr | 0.211 |
| Nr-aromatase | 0.845 |
| Nr-er | 0.535 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.928 |
| Sr-are | 0.78 |
| Sr-atad5 | 0.859 |
| Sr-hse | 0.762 |
| Sr-mmp | 0.778 |
| Sr-p53 | 0.933 |
| Vol | 422.146 |
| Dense | 0.913 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.646 |
| Synth | 2.113 |
| Fsp3 | 0.32 |
| Mce-18 | 49.636 |
| Natural product-likeness | -0.886 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |