| General Information | |
|---|---|
| ZINC ID | ZINC000013519842 |
| Molecular Weight (Da) | 472 |
| SMILES | COc1cccc2c(C(=O)N[C@H](c3ccccc3)c3ccccn3)nn(CCN3CCOCC3)c12 |
| Molecular Formula | C27N5O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.225 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 3.16 |
| Activity (Ki) in nM | 144.544 |
| Polar Surface Area (PSA) | 81.51 |
| 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 | 0.92387801 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.38 |
| Xlogp3 | 2.91 |
| Wlogp | 2.59 |
| Mlogp | 1.56 |
| Silicos-it log p | 3.37 |
| Consensus log p | 2.96 |
| Esol log s | -4.45 |
| Esol solubility (mg/ml) | 0.0169 |
| Esol solubility (mol/l) | 0.0000357 |
| Esol class | Moderately |
| Ali log s | -4.28 |
| Ali solubility (mg/ml) | 0.0246 |
| Ali solubility (mol/l) | 0.0000522 |
| Ali class | Moderately |
| Silicos-it logsw | -7.77 |
| Silicos-it solubility (mg/ml) | 0.00000797 |
| Silicos-it solubility (mol/l) | 1.69E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.11 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.375 |
| Logd | 3.322 |
| Logp | 3.118 |
| F (20%) | 0.092 |
| F (30%) | 0.715 |
| Mdck | 2.16E-05 |
| Ppb | 0.9457 |
| Vdss | 2.054 |
| Fu | 0.0219 |
| Cyp1a2-inh | 0.026 |
| Cyp1a2-sub | 0.107 |
| Cyp2c19-inh | 0.336 |
| Cyp2c19-sub | 0.871 |
| Cl | 6.463 |
| T12 | 0.066 |
| H-ht | 0.885 |
| Dili | 0.917 |
| Roa | 0.032 |
| Fdamdd | 0.066 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.874 |
| Bcf | 0.826 |
| Igc50 | 3.073 |
| Lc50 | 5.637 |
| Lc50dm | 3.704 |
| Nr-ar | 0.068 |
| Nr-ar-lbd | 0.078 |
| Nr-ahr | 0.576 |
| Nr-aromatase | 0.645 |
| Nr-er | 0.278 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.555 |
| Sr-are | 0.589 |
| Sr-atad5 | 0.035 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.338 |
| Sr-p53 | 0.111 |
| Vol | 485.119 |
| Dense | 0.971 |
| Flex | 0.31 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.425 |
| Synth | 2.95 |
| Fsp3 | 0.296 |
| Mce-18 | 80.714 |
| Natural product-likeness | -1.654 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |