| General Information | |
|---|---|
| ZINC ID | ZINC000013678321 |
| Molecular Weight (Da) | 406 |
| SMILES | CCCCCn1cc(C(=O)NCCc2ccc3c(c2)OCO3)c(=O)c2ccccc21 |
| Molecular Formula | C24N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.39 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 4.783 |
| Activity (Ki) in nM | 426.58 |
| Polar Surface Area (PSA) | 69.56 |
| 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 | 0.90411537 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.3 |
| Xlogp3 | 5.3 |
| Wlogp | 3.89 |
| Mlogp | 2.5 |
| Silicos-it log p | 4.89 |
| Consensus log p | 4.18 |
| Esol log s | -5.5 |
| Esol solubility (mg/ml) | 1.29E-03 |
| Esol solubility (mol/l) | 3.16E-06 |
| Esol class | Moderately |
| Ali log s | -6.51 |
| Ali solubility (mg/ml) | 1.25E-04 |
| Ali solubility (mol/l) | 3.08E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.79 |
| Silicos-it solubility (mg/ml) | 6.67E-06 |
| Silicos-it solubility (mol/l) | 1.64E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.02 |
| 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 | 3 |
| Synthetic accessibility | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.253 |
| Logd | 3.619 |
| Logp | 4.378 |
| F (20%) | 0.01 |
| F (30%) | 0.484 |
| Mdck | 2.14E-05 |
| Ppb | 0.9655 |
| Vdss | 2.21 |
| Fu | 0.0188 |
| Cyp1a2-inh | 0.705 |
| Cyp1a2-sub | 0.181 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.086 |
| Cl | 4.048 |
| T12 | 0.12 |
| H-ht | 0.28 |
| Dili | 0.507 |
| Roa | 0.074 |
| Fdamdd | 0.85 |
| Skinsen | 0.449 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.094 |
| Bcf | 1.221 |
| Igc50 | 4.732 |
| Lc50 | 5.46 |
| Lc50dm | 5.809 |
| Nr-ar | 0.12 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.88 |
| Nr-aromatase | 0.553 |
| Nr-er | 0.475 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.535 |
| Sr-atad5 | 0.765 |
| Sr-hse | 0.121 |
| Sr-mmp | 0.29 |
| Sr-p53 | 0.596 |
| Vol | 422.861 |
| Dense | 0.961 |
| Flex | 23 |
| Nstereo | 0.391 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.576 |
| Fsp3 | 2.219 |
| Mce-18 | 0.333 |
| Natural product-likeness | 43.312 |
| Alarm nmr | -0.823 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |