| General Information | |
|---|---|
| ZINC ID | ZINC000040835397 |
| Molecular Weight (Da) | 470 |
| SMILES | CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(Oc3ccccc3)cc1)n2CCC(C)C |
| Molecular Formula | C30N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.692 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 35 |
| LogP | 6.718 |
| Activity (Ki) in nM | 2398.83 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 1.136 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.91 |
| Xlogp3 | 6.74 |
| Wlogp | 6.95 |
| Mlogp | 4.68 |
| Silicos-it log p | 6.27 |
| Consensus log p | 5.91 |
| Esol log s | -6.72 |
| Esol solubility (mg/ml) | 0.0000903 |
| Esol solubility (mol/l) | 0.00000019 |
| Esol class | Poorly sol |
| Ali log s | -7.54 |
| Ali solubility (mg/ml) | 0.0000135 |
| Ali solubility (mol/l) | 2.88E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.62 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.39E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.38 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.164 |
| Logd | 4.617 |
| Logp | 5.901 |
| F (20%) | 0.044 |
| F (30%) | 0.18 |
| Mdck | - |
| Ppb | 98.38% |
| Vdss | 0.683 |
| Fu | 0.77% |
| Cyp1a2-inh | 0.214 |
| Cyp1a2-sub | 0.368 |
| Cyp2c19-inh | 0.935 |
| Cyp2c19-sub | 0.084 |
| Cl | 6.674 |
| T12 | 0.403 |
| H-ht | 0.183 |
| Dili | 0.874 |
| Roa | 0.306 |
| Fdamdd | 0.855 |
| Skinsen | 0.106 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.85 |
| Bcf | 2.802 |
| Igc50 | 5.158 |
| Lc50 | 6.284 |
| Lc50dm | 6.469 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.526 |
| Nr-aromatase | 0.938 |
| Nr-er | 0.638 |
| Nr-er-lbd | 0.251 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.63 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.242 |
| Sr-mmp | 0.732 |
| Sr-p53 | 0.472 |
| Vol | 514.78 |
| Dense | 0.912 |
| Flex | 0.478 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.252 |
| Synth | 2.295 |
| Fsp3 | 0.333 |
| Mce-18 | 23 |
| Natural product-likeness | -1.425 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |