| General Information | |
|---|---|
| ZINC ID | ZINC000001548888 |
| Molecular Weight (Da) | 438 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12 |
| Molecular Formula | C24N2O6 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.634 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 4.025 |
| Activity (Ki) in nM | 0.087 |
| Polar Surface Area (PSA) | 98.88 |
| 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 | 0.855 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.73 |
| Xlogp3 | 4.41 |
| Wlogp | 3.61 |
| Mlogp | 2.26 |
| Silicos-it log p | 5.16 |
| Consensus log p | 3.83 |
| Esol log s | -5.05 |
| Esol solubility (mg/ml) | 0.00394 |
| Esol solubility (mol/l) | 0.00000898 |
| Esol class | Moderately |
| Ali log s | -6.2 |
| Ali solubility (mg/ml) | 0.000274 |
| Ali solubility (mol/l) | 0.00000062 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.04 |
| Silicos-it solubility (mg/ml) | 0.00000396 |
| Silicos-it solubility (mol/l) | 9.04E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.84 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.853 |
| Logd | 3.661 |
| Logp | 4.168 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | 1.76E-05 |
| Ppb | 0.992 |
| Vdss | 0.654 |
| Fu | 0.0093 |
| Cyp1a2-inh | 0.745 |
| Cyp1a2-sub | 0.32 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.132 |
| Cl | 8.198 |
| T12 | 0.255 |
| H-ht | 0.144 |
| Dili | 0.872 |
| Roa | 0.021 |
| Fdamdd | 0.251 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.222 |
| Bcf | 1.11 |
| Igc50 | 4.079 |
| Lc50 | 5.313 |
| Lc50dm | 5.909 |
| Nr-ar | 0.193 |
| Nr-ar-lbd | 0.111 |
| Nr-ahr | 0.915 |
| Nr-aromatase | 0.255 |
| Nr-er | 0.338 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.69 |
| Sr-atad5 | 0.806 |
| Sr-hse | 0.557 |
| Sr-mmp | 0.58 |
| Sr-p53 | 0.85 |
| Vol | 440.441 |
| Dense | 0.995 |
| Flex | 0.435 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.494 |
| Synth | 2.395 |
| Fsp3 | 0.333 |
| Mce-18 | 45.375 |
| Natural product-likeness | -0.615 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |