| General Information | |
|---|---|
| ZINC ID | ZINC000013983270 |
| Molecular Weight (Da) | 408 |
| SMILES | O=C(c1cn2c3c(cccc13)OC[C@H]2C1CCCCC1)N1CCN2CCCC[C@H]2C1 |
| Molecular Formula | C25N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.067 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 30 |
| LogP | 4.439 |
| Activity (Ki) in nM | 0.398 |
| Polar Surface Area (PSA) | 37.71 |
| 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 | 0.801 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.15 |
| Xlogp3 | 4.27 |
| Wlogp | 3.7 |
| Mlogp | 3.19 |
| Silicos-it log p | 3.02 |
| Consensus log p | 3.67 |
| Esol log s | -5.08 |
| Esol solubility (mg/ml) | 0.00338 |
| Esol solubility (mol/l) | 0.0000083 |
| Esol class | Moderately |
| Ali log s | -4.77 |
| Ali solubility (mg/ml) | 0.00686 |
| Ali solubility (mol/l) | 0.0000168 |
| Ali class | Moderately |
| Silicos-it logsw | -4.48 |
| Silicos-it solubility (mg/ml) | 0.0135 |
| Silicos-it solubility (mol/l) | 0.0000332 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.75 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.905 |
| Logd | 4.228 |
| Logp | 5.119 |
| F (20%) | 0.995 |
| F (30%) | 0.328 |
| Mdck | 1.41E-05 |
| Ppb | 0.8906 |
| Vdss | 1.885 |
| Fu | 0.0501 |
| Cyp1a2-inh | 0.131 |
| Cyp1a2-sub | 0.817 |
| Cyp2c19-inh | 0.629 |
| Cyp2c19-sub | 0.93 |
| Cl | 4.576 |
| T12 | 0.016 |
| H-ht | 0.991 |
| Dili | 0.9 |
| Roa | 0.275 |
| Fdamdd | 0.372 |
| Skinsen | 0.744 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.862 |
| Bcf | 1.977 |
| Igc50 | 4.83 |
| Lc50 | 3.541 |
| Lc50dm | 4.448 |
| Nr-ar | 0.125 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.487 |
| Nr-aromatase | 0.278 |
| Nr-er | 0.243 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.643 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.122 |
| Sr-mmp | 0.25 |
| Sr-p53 | 0.073 |
| Vol | 427.006 |
| Dense | 0.954 |
| Flex | 0.094 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.737 |
| Synth | 3.377 |
| Fsp3 | 0.64 |
| Mce-18 | 109.634 |
| Natural product-likeness | -0.77 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |