| General Information | |
|---|---|
| ZINC ID | ZINC000013683976 |
| Molecular Weight (Da) | 448 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3c[nH]c4ccccc34)c(=O)[nH]c12 |
| Molecular Formula | C26N3O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 33 |
| LogP | 4.356 |
| Activity (Ki) in nM | 25.119 |
| Polar Surface Area (PSA) | 96.21 |
| 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 | 0.76172918 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.57 |
| Xlogp3 | 5.19 |
| Wlogp | 4.56 |
| Mlogp | 2.65 |
| Silicos-it log p | 6.25 |
| Consensus log p | 4.44 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 1.17E-03 |
| Esol solubility (mol/l) | 2.60E-06 |
| Esol class | Moderately |
| Ali log s | -6.96 |
| Ali solubility (mg/ml) | 4.94E-05 |
| Ali solubility (mol/l) | 1.10E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.57 |
| Silicos-it solubility (mg/ml) | 1.20E-07 |
| Silicos-it solubility (mol/l) | 2.67E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.344 |
| Logd | 3.934 |
| Logp | 4.71 |
| F (20%) | 0.01 |
| F (30%) | 0.015 |
| Mdck | 1.30E-05 |
| Ppb | 0.9841 |
| Vdss | 0.732 |
| Fu | 0.0082 |
| Cyp1a2-inh | 0.786 |
| Cyp1a2-sub | 0.67 |
| Cyp2c19-inh | 0.934 |
| Cyp2c19-sub | 0.075 |
| Cl | 4.994 |
| T12 | 0.496 |
| H-ht | 0.741 |
| Dili | 0.947 |
| Roa | 0.183 |
| Fdamdd | 0.895 |
| Skinsen | 0.273 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.209 |
| Bcf | 0.803 |
| Igc50 | 4.391 |
| Lc50 | 5.445 |
| Lc50dm | 5.94 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.956 |
| Nr-aromatase | 0.954 |
| Nr-er | 0.206 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.143 |
| Sr-are | 0.824 |
| Sr-atad5 | 0.801 |
| Sr-hse | 0.777 |
| Sr-mmp | 0.729 |
| Sr-p53 | 0.876 |
| Vol | 465.813 |
| Dense | 0.96 |
| Flex | 23 |
| Nstereo | 0.478 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.311 |
| Fsp3 | 2.405 |
| Mce-18 | 0.308 |
| Natural product-likeness | 22 |
| Alarm nmr | -0.559 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |