| General Information | |
|---|---|
| ZINC ID | ZINC000066102999 |
| Molecular Weight (Da) | 426 |
| SMILES | CCCCCn1c(C)c(C(=O)c2ccc(CCCC)c3ccc(C)cc23)c2ccccc21 |
| Molecular Formula | C30N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.207 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 8.823 |
| Activity (Ki) in nM | 6.457 |
| 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 | 1.265 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.37 |
| Ilogp | 5.03 |
| Xlogp3 | 8.96 |
| Wlogp | 8.18 |
| Mlogp | 5.39 |
| Silicos-it log p | 8.8 |
| Consensus log p | 7.27 |
| Esol log s | -7.97 |
| Esol solubility (mg/ml) | 0.00000457 |
| Esol solubility (mol/l) | 1.07E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.31 |
| Ali solubility (mg/ml) | 0.0000002 |
| Ali solubility (mol/l) | 4.89E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.88 |
| Silicos-it solubility (mg/ml) | 5.61E-09 |
| Silicos-it solubility (mol/l) | 1.32E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.53 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.846 |
| Logd | 5.731 |
| Logp | 8.144 |
| F (20%) | 0.653 |
| F (30%) | 0.999 |
| Mdck | 7.38E-06 |
| Ppb | 0.9965 |
| Vdss | 1.694 |
| Fu | 0.0047 |
| Cyp1a2-inh | 0.569 |
| Cyp1a2-sub | 0.312 |
| Cyp2c19-inh | 0.665 |
| Cyp2c19-sub | 0.079 |
| Cl | 5.406 |
| T12 | 0.003 |
| H-ht | 0.229 |
| Dili | 0.902 |
| Roa | 0.167 |
| Fdamdd | 0.948 |
| Skinsen | 0.284 |
| Ec | 0.003 |
| Ei | 0.935 |
| Respiratory | 0.111 |
| Bcf | 1.469 |
| Igc50 | 5.84 |
| Lc50 | 6.36 |
| Lc50dm | 6.831 |
| Nr-ar | 0.088 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.839 |
| Nr-aromatase | 0.78 |
| Nr-er | 0.605 |
| Nr-er-lbd | 0.662 |
| Nr-ppar-gamma | 0.035 |
| Sr-are | 0.831 |
| Sr-atad5 | 0.206 |
| Sr-hse | 0.355 |
| Sr-mmp | 0.835 |
| Sr-p53 | 0.512 |
| Vol | 486.633 |
| Dense | 0.874 |
| Flex | 0.409 |
| 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 | 0.196 |
| Synth | 2.344 |
| Fsp3 | 0.367 |
| Mce-18 | 23 |
| Natural product-likeness | -0.522 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |