| General Information | |
|---|---|
| ZINC ID | ZINC000299833662 |
| Molecular Weight (Da) | 390 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCCCNC2CC2)c1 |
| Molecular Formula | C25N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.312 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 28 |
| LogP | 7.786 |
| Activity (Ki) in nM | 1905.461 |
| Polar Surface Area (PSA) | 41.49 |
| 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 | 1.047 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.76 |
| Ilogp | 5.45 |
| Xlogp3 | 8.22 |
| Wlogp | 6.7 |
| Mlogp | 4.46 |
| Silicos-it log p | 7.5 |
| Consensus log p | 6.47 |
| Esol log s | -6.4 |
| Esol solubility (mg/ml) | 0.000153 |
| Esol solubility (mol/l) | 0.00000039 |
| Esol class | Poorly sol |
| Ali log s | -8.95 |
| Ali solubility (mg/ml) | 0.00000043 |
| Ali solubility (mol/l) | 1.12E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.6 |
| Silicos-it solubility (mg/ml) | 0.00000097 |
| Silicos-it solubility (mol/l) | 2.49E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.84 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.103 |
| Logd | 4.531 |
| Logp | 7.663 |
| F (20%) | 0.898 |
| F (30%) | 0.999 |
| Mdck | 1.33E-05 |
| Ppb | 0.9645 |
| Vdss | 1.941 |
| Fu | 0.0187 |
| Cyp1a2-inh | 0.236 |
| Cyp1a2-sub | 0.371 |
| Cyp2c19-inh | 0.578 |
| Cyp2c19-sub | 0.376 |
| Cl | 6.774 |
| T12 | 0.097 |
| H-ht | 0.312 |
| Dili | 0.048 |
| Roa | 0.124 |
| Fdamdd | 0.507 |
| Skinsen | 0.964 |
| Ec | 0.017 |
| Ei | 0.073 |
| Respiratory | 0.948 |
| Bcf | 1.555 |
| Igc50 | 5.597 |
| Lc50 | 5.42 |
| Lc50dm | 5.46 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.229 |
| Nr-aromatase | 0.507 |
| Nr-er | 0.603 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.035 |
| Sr-are | 0.529 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.789 |
| Sr-mmp | 0.96 |
| Sr-p53 | 0.171 |
| Vol | 444.511 |
| Dense | 0.876 |
| Flex | 2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.272 |
| Synth | 2.236 |
| Fsp3 | 0.76 |
| Mce-18 | 21.364 |
| Natural product-likeness | 0.211 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |