| General Information | |
|---|---|
| ZINC ID | ZINC000013817280 |
| Molecular Weight (Da) | 479 |
| SMILES | CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12 |
| Molecular Formula | C27N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.772 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 35 |
| LogP | 2.503 |
| Activity (Ki) in nM | 295.121 |
| Polar Surface Area (PSA) | 84.83 |
| 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 | 0.97646981 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.2 |
| Xlogp3 | 2.58 |
| Wlogp | 2 |
| Mlogp | 1.3 |
| Silicos-it log p | 3.58 |
| Consensus log p | 2.53 |
| Esol log s | -4.02 |
| Esol solubility (mg/ml) | 4.53E-02 |
| Esol solubility (mol/l) | 9.47E-05 |
| Esol class | Moderately |
| Ali log s | -4.01 |
| Ali solubility (mg/ml) | 4.68E-02 |
| Ali solubility (mol/l) | 9.77E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.17 |
| Silicos-it solubility (mg/ml) | 3.22E-05 |
| Silicos-it solubility (mol/l) | 6.73E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.39 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| 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 | 4.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.123 |
| Logd | 2.9 |
| Logp | 2.182 |
| F (20%) | 0.662 |
| F (30%) | 0.582 |
| Mdck | 3.17E-05 |
| Ppb | 0.9112 |
| Vdss | 1.758 |
| Fu | 0.0563 |
| Cyp1a2-inh | 0.071 |
| Cyp1a2-sub | 0.113 |
| Cyp2c19-inh | 0.605 |
| Cyp2c19-sub | 0.867 |
| Cl | 6.48 |
| T12 | 0.158 |
| H-ht | 0.639 |
| Dili | 0.143 |
| Roa | 0.629 |
| Fdamdd | 0.075 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.711 |
| Bcf | 0.921 |
| Igc50 | 2.57 |
| Lc50 | 4.1 |
| Lc50dm | 4.677 |
| Nr-ar | 0.106 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.329 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.24 |
| Nr-er-lbd | 0.037 |
| Nr-ppar-gamma | 0.125 |
| Sr-are | 0.329 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.089 |
| Sr-p53 | 0.036 |
| Vol | 496.742 |
| Dense | 0.963 |
| Flex | 24 |
| Nstereo | 0.458 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.493 |
| Fsp3 | 2.901 |
| Mce-18 | 0.407 |
| Natural product-likeness | 73.842 |
| Alarm nmr | -0.855 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |