| General Information | |
|---|---|
| ZINC ID | ZINC000013817353 |
| Molecular Weight (Da) | 422 |
| SMILES | COc1cccc2c(C(=O)N[C@@H](C)Cc3ccccc3)cn(CCN3CCOCC3)c12 |
| Molecular Formula | C25N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.742 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 3.402 |
| Activity (Ki) in nM | 70.795 |
| Polar Surface Area (PSA) | 55.73 |
| 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 | 0.9356237 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.4 |
| Ilogp | 4.13 |
| Xlogp3 | 3.24 |
| Wlogp | 2.96 |
| Mlogp | 2.15 |
| Silicos-it log p | 3.86 |
| Consensus log p | 3.27 |
| Esol log s | -4.26 |
| Esol solubility (mg/ml) | 2.32E-02 |
| Esol solubility (mol/l) | 5.51E-05 |
| Esol class | Moderately |
| Ali log s | -4.08 |
| Ali solubility (mg/ml) | 3.48E-02 |
| Ali solubility (mol/l) | 8.25E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.84 |
| Silicos-it solubility (mg/ml) | 6.06E-05 |
| Silicos-it solubility (mol/l) | 1.44E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.57 |
| 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 | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.079 |
| Logd | 3.53 |
| Logp | 3.478 |
| F (20%) | 0.02 |
| F (30%) | 0.014 |
| Mdck | 3.57E-05 |
| Ppb | 0.8858 |
| Vdss | 2.071 |
| Fu | 0.0994 |
| Cyp1a2-inh | 0.231 |
| Cyp1a2-sub | 0.439 |
| Cyp2c19-inh | 0.803 |
| Cyp2c19-sub | 0.805 |
| Cl | 8.29 |
| T12 | 0.076 |
| H-ht | 0.847 |
| Dili | 0.717 |
| Roa | 0.577 |
| Fdamdd | 0.38 |
| Skinsen | 0.093 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.581 |
| Bcf | 0.87 |
| Igc50 | 2.877 |
| Lc50 | 3.957 |
| Lc50dm | 4.788 |
| Nr-ar | 0.12 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.22 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.219 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.402 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.078 |
| Sr-p53 | 0.029 |
| Vol | 445 |
| Dense | 0.947 |
| Flex | 23 |
| Nstereo | 0.391 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.606 |
| Fsp3 | 2.729 |
| Mce-18 | 0.4 |
| Natural product-likeness | 67.8 |
| Alarm nmr | -1.168 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |