| General Information | |
|---|---|
| ZINC ID | ZINC000036294605 |
| Molecular Weight (Da) | 382 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1cccc(C)c1 |
| Molecular Formula | C27N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.149 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 7.296 |
| Activity (Ki) in nM | 38.905 |
| 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 | 1.19 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.45 |
| Xlogp3 | 7.01 |
| Wlogp | 7.04 |
| Mlogp | 4.5 |
| Silicos-it log p | 7.08 |
| Consensus log p | 6.02 |
| Esol log s | -6.7 |
| Esol solubility (mg/ml) | 0.0000769 |
| Esol solubility (mol/l) | 0.0000002 |
| Esol class | Poorly sol |
| Ali log s | -7.29 |
| Ali solubility (mg/ml) | 0.0000197 |
| Ali solubility (mol/l) | 5.16E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.77 |
| Silicos-it solubility (mg/ml) | 6.46E-08 |
| Silicos-it solubility (mol/l) | 1.69E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.65 |
| 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 | 2 |
| Synthetic accessibility | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.95 |
| Logd | 5.204 |
| Logp | 7.078 |
| F (20%) | 0.433 |
| F (30%) | 0.984 |
| Mdck | 8.88E-06 |
| Ppb | 0.9994 |
| Vdss | 1.07 |
| Fu | 0.0051 |
| Cyp1a2-inh | 0.635 |
| Cyp1a2-sub | 0.222 |
| Cyp2c19-inh | 0.619 |
| Cyp2c19-sub | 0.06 |
| Cl | 4.441 |
| T12 | 0.035 |
| H-ht | 0.066 |
| Dili | 0.919 |
| Roa | 0.172 |
| Fdamdd | 0.694 |
| Skinsen | 0.291 |
| Ec | 0.003 |
| Ei | 0.655 |
| Respiratory | 0.334 |
| Bcf | 2.5 |
| Igc50 | 5.504 |
| Lc50 | 6.335 |
| Lc50dm | 6.346 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.548 |
| Nr-aromatase | 0.872 |
| Nr-er | 0.898 |
| Nr-er-lbd | 0.621 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.846 |
| Sr-atad5 | 0.184 |
| Sr-hse | 0.076 |
| Sr-mmp | 0.816 |
| Sr-p53 | 0.127 |
| Vol | 432.108 |
| Dense | 0.882 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.249 |
| Synth | 2.226 |
| Fsp3 | 0.222 |
| Mce-18 | 21 |
| Natural product-likeness | -0.884 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |