| General Information | |
|---|---|
| ZINC ID | ZINC000013817284 |
| Molecular Weight (Da) | 464 |
| SMILES | COc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)C(C)=O)c(C)n(CCN3CCOCC3)c12 |
| Molecular Formula | C27N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.604 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 2.885 |
| Activity (Ki) in nM | 7.943 |
| Polar Surface Area (PSA) | 72.8 |
| 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 | 0.98500931 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.86 |
| Xlogp3 | 2.99 |
| Wlogp | 2.84 |
| Mlogp | 1.68 |
| Silicos-it log p | 4.35 |
| Consensus log p | 3.14 |
| Esol log s | -4.26 |
| Esol solubility (mg/ml) | 2.52E-02 |
| Esol solubility (mol/l) | 5.44E-05 |
| Esol class | Moderately |
| Ali log s | -4.18 |
| Ali solubility (mg/ml) | 3.04E-02 |
| Ali solubility (mol/l) | 6.57E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.14 |
| Silicos-it solubility (mg/ml) | 3.39E-05 |
| Silicos-it solubility (mol/l) | 7.31E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7 |
| 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 | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.682 |
| Logd | 3.149 |
| Logp | 2.748 |
| F (20%) | 0.03 |
| F (30%) | 0.239 |
| Mdck | 3.58E-05 |
| Ppb | 0.914 |
| Vdss | 1.998 |
| Fu | 0.0448 |
| Cyp1a2-inh | 0.096 |
| Cyp1a2-sub | 0.158 |
| Cyp2c19-inh | 0.707 |
| Cyp2c19-sub | 0.912 |
| Cl | 7.887 |
| T12 | 0.181 |
| H-ht | 0.866 |
| Dili | 0.367 |
| Roa | 0.751 |
| Fdamdd | 0.048 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.461 |
| Bcf | 1.046 |
| Igc50 | 3.204 |
| Lc50 | 4.948 |
| Lc50dm | 4.957 |
| Nr-ar | 0.494 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.684 |
| Nr-aromatase | 0.034 |
| Nr-er | 0.248 |
| Nr-er-lbd | 0.131 |
| Nr-ppar-gamma | 0.278 |
| Sr-are | 0.385 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.074 |
| Sr-p53 | 0.035 |
| Vol | 485.745 |
| Dense | 0.954 |
| Flex | 24 |
| Nstereo | 0.417 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.528 |
| Fsp3 | 2.88 |
| Mce-18 | 0.407 |
| Natural product-likeness | 73.842 |
| Alarm nmr | -0.792 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |