| General Information | |
|---|---|
| ZINC ID | ZINC000040981268 |
| Molecular Weight (Da) | 448 |
| SMILES | CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC3CC3)cc1)n2CCC(C)C |
| Molecular Formula | C28N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.857 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 33 |
| LogP | 5.962 |
| Activity (Ki) in nM | 42.658 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.82053774 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.8 |
| Xlogp3 | 5.93 |
| Wlogp | 5.88 |
| Mlogp | 4.24 |
| Silicos-it log p | 6.04 |
| Consensus log p | 5.38 |
| Esol log s | -5.9 |
| Esol solubility (mg/ml) | 0.000569 |
| Esol solubility (mol/l) | 0.00000127 |
| Esol class | Moderately |
| Ali log s | -6.7 |
| Ali solubility (mg/ml) | 0.0000895 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.13 |
| Silicos-it solubility (mg/ml) | 0.00000331 |
| Silicos-it solubility (mol/l) | 7.40E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.82 |
| 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 | -6.021 |
| Logd | 4.571 |
| Logp | 5.758 |
| F (20%) | 0.017 |
| F (30%) | 0.04 |
| Mdck | 1.37E-05 |
| Ppb | 0.9626 |
| Vdss | 1.005 |
| Fu | 0.0123 |
| Cyp1a2-inh | 0.127 |
| Cyp1a2-sub | 0.759 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.162 |
| Cl | 6.344 |
| T12 | 0.228 |
| H-ht | 0.76 |
| Dili | 0.697 |
| Roa | 0.681 |
| Fdamdd | 0.902 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.828 |
| Bcf | 2.902 |
| Igc50 | 5.031 |
| Lc50 | 5.892 |
| Lc50dm | 6.118 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.599 |
| Nr-aromatase | 0.943 |
| Nr-er | 0.354 |
| Nr-er-lbd | 0.209 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.579 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.766 |
| Sr-mmp | 0.655 |
| Sr-p53 | 0.592 |
| Vol | 488.097 |
| Dense | 0.916 |
| Flex | 0.6 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.365 |
| Synth | 2.386 |
| Fsp3 | 0.5 |
| Mce-18 | 49.286 |
| Natural product-likeness | -1.541 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |