| General Information | |
|---|---|
| ZINC ID | ZINC000040952634 |
| Molecular Weight (Da) | 418 |
| SMILES | CNC(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C |
| Molecular Formula | C21N5O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.027 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 3.005 |
| Activity (Ki) in nM | 2691.53 |
| Polar Surface Area (PSA) | 97.6 |
| 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 | 0.588 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.78 |
| Xlogp3 | 1.86 |
| Wlogp | 0.47 |
| Mlogp | 1.44 |
| Silicos-it log p | 0.9 |
| Consensus log p | 1.69 |
| Esol log s | -3.23 |
| Esol solubility (mg/ml) | 0.247 |
| Esol solubility (mol/l) | 0.000591 |
| Esol class | Soluble |
| Ali log s | -3.53 |
| Ali solubility (mg/ml) | 0.123 |
| Ali solubility (mol/l) | 0.000294 |
| Ali class | Soluble |
| Silicos-it logsw | -3.72 |
| Silicos-it solubility (mg/ml) | 0.0801 |
| Silicos-it solubility (mol/l) | 0.000192 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.53 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 4.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.64 |
| Logd | 2.417 |
| Logp | 2.066 |
| F (20%) | 0.414 |
| F (30%) | 0.573 |
| Mdck | - |
| Ppb | 65.65% |
| Vdss | 0.73 |
| Fu | 42.31% |
| Cyp1a2-inh | 0.011 |
| Cyp1a2-sub | 0.102 |
| Cyp2c19-inh | 0.1 |
| Cyp2c19-sub | 0.803 |
| Cl | 3.289 |
| T12 | 0.799 |
| H-ht | 0.085 |
| Dili | 0.091 |
| Roa | 0.039 |
| Fdamdd | 0.014 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.246 |
| Bcf | 0.523 |
| Igc50 | 1.95 |
| Lc50 | 3.372 |
| Lc50dm | 3.652 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.039 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.171 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.233 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.054 |
| Sr-p53 | 0.014 |
| Vol | 420.429 |
| Dense | 0.992 |
| Flex | 0.474 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.752 |
| Synth | 3.046 |
| Fsp3 | 0.571 |
| Mce-18 | 68.091 |
| Natural product-likeness | -0.859 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |