| General Information | |
|---|---|
| ZINC ID | ZINC000045349215 |
| Molecular Weight (Da) | 439 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(OC)cc3)c(=O)[nH]c12 |
| Molecular Formula | C25N2O5 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.085 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 32 |
| LogP | 4.562 |
| Activity (Ki) in nM | 741.31 |
| Polar Surface Area (PSA) | 89.65 |
| 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 | 0.84409219 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.58 |
| Xlogp3 | 5.03 |
| Wlogp | 4.09 |
| Mlogp | 2.58 |
| Silicos-it log p | 5.78 |
| Consensus log p | 4.41 |
| Esol log s | -5.31 |
| Esol solubility (mg/ml) | 0.00217 |
| Esol solubility (mol/l) | 0.00000495 |
| Esol class | Moderately |
| Ali log s | -6.65 |
| Ali solubility (mg/ml) | 0.0000974 |
| Ali solubility (mol/l) | 0.00000022 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.82 |
| Silicos-it solubility (mg/ml) | 0.00000065 |
| Silicos-it solubility (mol/l) | 1.50E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.785 |
| Logd | 3.847 |
| Logp | 4.491 |
| F (20%) | 0.007 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 98.98% |
| Vdss | 0.563 |
| Fu | 0.79% |
| Cyp1a2-inh | 0.678 |
| Cyp1a2-sub | 0.911 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.217 |
| Cl | 5.867 |
| T12 | 0.277 |
| H-ht | 0.499 |
| Dili | 0.9 |
| Roa | 0.076 |
| Fdamdd | 0.756 |
| Skinsen | 0.179 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.197 |
| Bcf | 1.106 |
| Igc50 | 4.43 |
| Lc50 | 5.551 |
| Lc50dm | 6.089 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.804 |
| Nr-aromatase | 0.874 |
| Nr-er | 0.276 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.059 |
| Sr-are | 0.68 |
| Sr-atad5 | 0.81 |
| Sr-hse | 0.184 |
| Sr-mmp | 0.513 |
| Sr-p53 | 0.754 |
| Vol | 457.503 |
| Dense | 0.958 |
| Flex | 0.632 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.44 |
| Synth | 2.24 |
| Fsp3 | 0.36 |
| Mce-18 | 18 |
| Natural product-likeness | -0.585 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |