| General Information | |
|---|---|
| ZINC ID | ZINC000043016194 |
| Molecular Weight (Da) | 371 |
| SMILES | CCCn1c(C)c(C(=O)c2ccc(OCC)c3ccccc23)c2ccccc21 |
| Molecular Formula | C25N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.331 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.902 |
| Activity (Ki) in nM | 218.776 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.06722116 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.06 |
| Xlogp3 | 6.16 |
| Wlogp | 6.14 |
| Mlogp | 3.78 |
| Silicos-it log p | 6.19 |
| Consensus log p | 5.27 |
| Esol log s | -6.13 |
| Esol solubility (mg/ml) | 0.000275 |
| Esol solubility (mol/l) | 0.00000074 |
| Esol class | Poorly sol |
| Ali log s | -6.6 |
| Ali solubility (mg/ml) | 0.0000935 |
| Ali solubility (mol/l) | 0.00000025 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.66 |
| Silicos-it solubility (mg/ml) | 0.00000081 |
| Silicos-it solubility (mol/l) | 2.18E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.19 |
| Lipinski number of violations | 0 |
| 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 | 2.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.338 |
| Logd | 4.652 |
| Logp | 5.996 |
| F (20%) | 0.73 |
| F (30%) | 0.992 |
| Mdck | 1.58E-05 |
| Ppb | 0.9881 |
| Vdss | 1.265 |
| Fu | 0.0047 |
| Cyp1a2-inh | 0.771 |
| Cyp1a2-sub | 0.608 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.098 |
| Cl | 5.154 |
| T12 | 0.011 |
| H-ht | 0.06 |
| Dili | 0.905 |
| Roa | 0.091 |
| Fdamdd | 0.878 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.935 |
| Respiratory | 0.119 |
| Bcf | 1.933 |
| Igc50 | 5.311 |
| Lc50 | 6.609 |
| Lc50dm | 6.902 |
| Nr-ar | 0.064 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.869 |
| Nr-aromatase | 0.852 |
| Nr-er | 0.603 |
| Nr-er-lbd | 0.754 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.807 |
| Sr-atad5 | 0.087 |
| Sr-hse | 0.135 |
| Sr-mmp | 0.824 |
| Sr-p53 | 0.635 |
| Vol | 408.943 |
| Dense | 0.908 |
| Flex | 0.273 |
| 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 | 0.381 |
| Synth | 2.128 |
| Fsp3 | 0.24 |
| Mce-18 | 22 |
| Natural product-likeness | -0.759 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |