| General Information | |
|---|---|
| ZINC ID | ZINC000103262977 |
| Molecular Weight (Da) | 326 |
| SMILES | c1ccc2c(c1)c(OCC1CCCCC1)nn2CC1CCCCC1 |
| Molecular Formula | C21N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.463 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 6.249 |
| Activity (Ki) in nM | 1288.25 |
| Polar Surface Area (PSA) | 27.05 |
| 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 | 0.91911351 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.97 |
| Xlogp3 | 6.55 |
| Wlogp | 5.58 |
| Mlogp | 4.91 |
| Silicos-it log p | 4.5 |
| Consensus log p | 5.1 |
| Esol log s | -5.94 |
| Esol solubility (mg/ml) | 0.000376 |
| Esol solubility (mol/l) | 0.00000115 |
| Esol class | Moderately |
| Ali log s | -6.92 |
| Ali solubility (mg/ml) | 0.0000396 |
| Ali solubility (mol/l) | 0.00000012 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.48 |
| Silicos-it solubility (mg/ml) | 0.00107 |
| Silicos-it solubility (mol/l) | 0.00000328 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.64 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.811 |
| Logd | 4.84 |
| Logp | 7.202 |
| F (20%) | 0.103 |
| F (30%) | 0.016 |
| Mdck | 1.48E-05 |
| Ppb | 0.9818 |
| Vdss | 4.374 |
| Fu | 0.0058 |
| Cyp1a2-inh | 0.183 |
| Cyp1a2-sub | 0.212 |
| Cyp2c19-inh | 0.524 |
| Cyp2c19-sub | 0.066 |
| Cl | 7.948 |
| T12 | 0.017 |
| H-ht | 0.107 |
| Dili | 0.877 |
| Roa | 0.031 |
| Fdamdd | 0.374 |
| Skinsen | 0.892 |
| Ec | 0.004 |
| Ei | 0.14 |
| Respiratory | 0.404 |
| Bcf | 2.232 |
| Igc50 | 5.367 |
| Lc50 | 5.457 |
| Lc50dm | 5.514 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.206 |
| Nr-aromatase | 0.685 |
| Nr-er | 0.316 |
| Nr-er-lbd | 0.079 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.493 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.276 |
| Sr-mmp | 0.612 |
| Sr-p53 | 0.08 |
| Vol | 357.784 |
| Dense | 0.912 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.717 |
| Synth | 2.291 |
| Fsp3 | 0.667 |
| Mce-18 | 48.343 |
| Natural product-likeness | -0.879 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |