| General Information | |
|---|---|
| ZINC ID | ZINC000028900229 |
| Molecular Weight (Da) | 400 |
| SMILES | Cc1ccc(-c2ncc(C(=O)NCC3CCCCC3)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C26N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.205 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 6.22 |
| Activity (Ki) in nM | 58.8844 |
| 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 | 1.032 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.52 |
| Xlogp3 | 5.82 |
| Wlogp | 5.74 |
| Mlogp | 3.38 |
| Silicos-it log p | 6.16 |
| Consensus log p | 5.12 |
| Esol log s | -6.03 |
| Esol solubility (mg/ml) | 0.000371 |
| Esol solubility (mol/l) | 0.00000093 |
| Esol class | Poorly sol |
| Ali log s | -6.74 |
| Ali solubility (mg/ml) | 0.0000722 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.22 |
| Silicos-it solubility (mg/ml) | 0.00000023 |
| Silicos-it solubility (mol/l) | 5.96E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.6 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.532 |
| Logd | 4.867 |
| Logp | 6.541 |
| F (20%) | 0.103 |
| F (30%) | 0.822 |
| Mdck | - |
| Ppb | 98.85% |
| Vdss | 2.787 |
| Fu | 0.56% |
| Cyp1a2-inh | 0.172 |
| Cyp1a2-sub | 0.385 |
| Cyp2c19-inh | 0.68 |
| Cyp2c19-sub | 0.069 |
| Cl | 5.874 |
| T12 | 0.033 |
| H-ht | 0.893 |
| Dili | 0.966 |
| Roa | 0.288 |
| Fdamdd | 0.415 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.067 |
| Respiratory | 0.272 |
| Bcf | 3.062 |
| Igc50 | 5.188 |
| Lc50 | 5.877 |
| Lc50dm | 5.697 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.022 |
| Nr-ahr | 0.39 |
| Nr-aromatase | 0.885 |
| Nr-er | 0.456 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.486 |
| Sr-are | 0.726 |
| Sr-atad5 | 0.798 |
| Sr-hse | 0.806 |
| Sr-mmp | 0.692 |
| Sr-p53 | 0.886 |
| Vol | 439.442 |
| Dense | 0.908 |
| Flex | 0.24 |
| 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 | 0.595 |
| Synth | 2.172 |
| Fsp3 | 0.346 |
| Mce-18 | 49.2 |
| Natural product-likeness | -0.796 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |