| General Information | |
|---|---|
| ZINC ID | ZINC000040845592 |
| Molecular Weight (Da) | 462 |
| SMILES | CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC3CCCC3)cc1)n2CCC(C)C |
| Molecular Formula | C29N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.327 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 34 |
| LogP | 6.544 |
| Activity (Ki) in nM | 18.197 |
| 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 | 0.972507 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.93 |
| Xlogp3 | 6.45 |
| Wlogp | 6.48 |
| Mlogp | 4.43 |
| Silicos-it log p | 6.13 |
| Consensus log p | 5.68 |
| Esol log s | -6.37 |
| Esol solubility (mg/ml) | 1.99E-04 |
| Esol solubility (mol/l) | 4.30E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.24 |
| Ali solubility (mg/ml) | 2.66E-05 |
| Ali solubility (mol/l) | 5.77E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.27 |
| Silicos-it solubility (mg/ml) | 2.48E-06 |
| Silicos-it solubility (mol/l) | 5.37E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.54 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.575 |
| Logd | 4.669 |
| Logp | 6.034 |
| F (20%) | 0.047 |
| F (30%) | 0.444 |
| Mdck | 1.34E-05 |
| Ppb | 0.9681 |
| Vdss | 0.978 |
| Fu | 0.0083 |
| Cyp1a2-inh | 0.101 |
| Cyp1a2-sub | 0.644 |
| Cyp2c19-inh | 0.89 |
| Cyp2c19-sub | 0.081 |
| Cl | 5.999 |
| T12 | 0.201 |
| H-ht | 0.773 |
| Dili | 0.807 |
| Roa | 0.66 |
| Fdamdd | 0.839 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.835 |
| Bcf | 2.172 |
| Igc50 | 5.1 |
| Lc50 | 5.887 |
| Lc50dm | 6.168 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.437 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.378 |
| Nr-er-lbd | 0.233 |
| Nr-ppar-gamma | 0.132 |
| Sr-are | 0.652 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.696 |
| Sr-mmp | 0.793 |
| Sr-p53 | 0.69 |
| Vol | 505.393 |
| Dense | 0.913 |
| Flex | 22 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.347 |
| Fsp3 | 2.44 |
| Mce-18 | 0.517 |
| Natural product-likeness | 51.227 |
| Alarm nmr | -1.231 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |