| General Information | |
|---|---|
| ZINC ID | ZINC000043062158 |
| Molecular Weight (Da) | 398 |
| SMILES | CCCCCn1c(C)c(C(=O)c2ccc(CCC)c3ccccc23)c2ccccc21 |
| Molecular Formula | C28N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.565 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 7.881 |
| Activity (Ki) in nM | 0.603 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.081 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.45 |
| Xlogp3 | 8.06 |
| Wlogp | 7.48 |
| Mlogp | 5 |
| Silicos-it log p | 7.85 |
| Consensus log p | 6.57 |
| Esol log s | -7.32 |
| Esol solubility (mg/ml) | 0.0000189 |
| Esol solubility (mol/l) | 4.75E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.38 |
| Ali solubility (mg/ml) | 0.00000167 |
| Ali solubility (mol/l) | 4.20E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.11 |
| Silicos-it solubility (mg/ml) | 3.06E-08 |
| Silicos-it solubility (mol/l) | 7.71E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.665 |
| Logd | 5.469 |
| Logp | 7.448 |
| F (20%) | 0.698 |
| F (30%) | 0.998 |
| Mdck | 8.47E-06 |
| Ppb | 0.9904 |
| Vdss | 1.465 |
| Fu | 0.0038 |
| Cyp1a2-inh | 0.704 |
| Cyp1a2-sub | 0.262 |
| Cyp2c19-inh | 0.766 |
| Cyp2c19-sub | 0.073 |
| Cl | 5.434 |
| T12 | 0.004 |
| H-ht | 0.126 |
| Dili | 0.882 |
| Roa | 0.145 |
| Fdamdd | 0.903 |
| Skinsen | 0.35 |
| Ec | 0.003 |
| Ei | 0.942 |
| Respiratory | 0.096 |
| Bcf | 1.595 |
| Igc50 | 5.67 |
| Lc50 | 6.471 |
| Lc50dm | 6.827 |
| Nr-ar | 0.076 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.821 |
| Nr-aromatase | 0.835 |
| Nr-er | 0.741 |
| Nr-er-lbd | 0.783 |
| Nr-ppar-gamma | 0.035 |
| Sr-are | 0.834 |
| Sr-atad5 | 0.184 |
| Sr-hse | 0.313 |
| Sr-mmp | 0.857 |
| Sr-p53 | 0.516 |
| Vol | 452.041 |
| Dense | 0.879 |
| Flex | 0.364 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.223 |
| Synth | 2.228 |
| Fsp3 | 0.321 |
| Mce-18 | 22 |
| Natural product-likeness | -0.467 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |