| General Information | |
|---|---|
| ZINC ID | ZINC000013678311 |
| Molecular Weight (Da) | 362 |
| SMILES | CCCCCn1cc(C(=O)NCCc2ccccc2)c(=O)c2ccccc21 |
| Molecular Formula | C23N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.623 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 27 |
| LogP | 5.015 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.98247659 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.08 |
| Xlogp3 | 5.48 |
| Wlogp | 4.16 |
| Mlogp | 2.99 |
| Silicos-it log p | 5.01 |
| Consensus log p | 4.35 |
| Esol log s | -5.38 |
| Esol solubility (mg/ml) | 1.50E-03 |
| Esol solubility (mol/l) | 4.13E-06 |
| Esol class | Moderately |
| Ali log s | -6.31 |
| Ali solubility (mg/ml) | 1.77E-04 |
| Ali solubility (mol/l) | 4.89E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.07 |
| Silicos-it solubility (mg/ml) | 3.11E-06 |
| Silicos-it solubility (mol/l) | 8.57E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.62 |
| 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 | 2.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.41 |
| Logd | 3.748 |
| Logp | 4.427 |
| F (20%) | 0.9 |
| F (30%) | 0.99 |
| Mdck | 1.75E-05 |
| Ppb | 0.9546 |
| Vdss | 2.736 |
| Fu | 0.0179 |
| Cyp1a2-inh | 0.737 |
| Cyp1a2-sub | 0.375 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.072 |
| Cl | 3.27 |
| T12 | 0.13 |
| H-ht | 0.289 |
| Dili | 0.497 |
| Roa | 0.154 |
| Fdamdd | 0.579 |
| Skinsen | 0.661 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.09 |
| Bcf | 0.95 |
| Igc50 | 4.71 |
| Lc50 | 5.335 |
| Lc50dm | 5.643 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.756 |
| Nr-aromatase | 0.803 |
| Nr-er | 0.205 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.314 |
| Sr-atad5 | 0.214 |
| Sr-hse | 0.066 |
| Sr-mmp | 0.29 |
| Sr-p53 | 0.153 |
| Vol | 396.541 |
| Dense | 0.913 |
| Flex | 19 |
| Nstereo | 0.474 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.612 |
| Fsp3 | 1.929 |
| Mce-18 | 0.304 |
| Natural product-likeness | 16 |
| Alarm nmr | -1.014 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |