| General Information | |
|---|---|
| ZINC ID | ZINC000058592113 |
| Molecular Weight (Da) | 428 |
| SMILES | CC(C)(C)C(=O)Nc1ccc2ncn(Cc3cccc(-c4cccc5c4OCO5)c3)c2c1 |
| Molecular Formula | C26N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.981 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 5.043 |
| Activity (Ki) in nM | 64.5654 |
| Polar Surface Area (PSA) | 65.38 |
| 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 | 1.042 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.96 |
| Xlogp3 | 5.05 |
| Wlogp | 5.27 |
| Mlogp | 3.48 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.5 |
| Esol log s | -5.76 |
| Esol solubility (mg/ml) | 0.00074 |
| Esol solubility (mol/l) | 0.00000173 |
| Esol class | Moderately |
| Ali log s | -6.16 |
| Ali solubility (mg/ml) | 0.000293 |
| Ali solubility (mol/l) | 0.00000068 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.38 |
| Silicos-it solubility (mg/ml) | 0.00000176 |
| Silicos-it solubility (mol/l) | 4.12E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.32 |
| 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 | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.365 |
| Logd | 4.152 |
| Logp | 5.049 |
| F (20%) | 0.015 |
| F (30%) | 0.624 |
| Mdck | - |
| Ppb | 98.48% |
| Vdss | 1.749 |
| Fu | 0.99% |
| Cyp1a2-inh | 0.89 |
| Cyp1a2-sub | 0.15 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.067 |
| Cl | 9.56 |
| T12 | 0.156 |
| H-ht | 0.436 |
| Dili | 0.781 |
| Roa | 0.039 |
| Fdamdd | 0.9 |
| Skinsen | 0.777 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.842 |
| Bcf | 1.84 |
| Igc50 | 4.49 |
| Lc50 | 5.799 |
| Lc50dm | 5.228 |
| Nr-ar | 0.113 |
| Nr-ar-lbd | 0.089 |
| Nr-ahr | 0.961 |
| Nr-aromatase | 0.883 |
| Nr-er | 0.743 |
| Nr-er-lbd | 0.366 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.885 |
| Sr-atad5 | 0.18 |
| Sr-hse | 0.699 |
| Sr-mmp | 0.876 |
| Sr-p53 | 0.827 |
| Vol | 445.83 |
| Dense | 0.958 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.469 |
| Synth | 2.487 |
| Fsp3 | 0.231 |
| Mce-18 | 57.75 |
| Natural product-likeness | -1.145 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |