| General Information | |
|---|---|
| ZINC ID | ZINC000095555438 |
| Molecular Weight (Da) | 402 |
| SMILES | C[C@H]1Oc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn(c23)[C@H]1c1ccccc1 |
| Molecular Formula | C25N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.99 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 4.975 |
| Activity (Ki) in nM | 3090.3 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 1.122 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.94 |
| Xlogp3 | 4.7 |
| Wlogp | 4.43 |
| Mlogp | 2.85 |
| Silicos-it log p | 4.02 |
| Consensus log p | 3.99 |
| Esol log s | -5.43 |
| Esol solubility (mg/ml) | 0.00151 |
| Esol solubility (mol/l) | 0.00000374 |
| Esol class | Moderately |
| Ali log s | -5.7 |
| Ali solubility (mg/ml) | 0.000812 |
| Ali solubility (mol/l) | 0.00000202 |
| Ali class | Moderately |
| Silicos-it logsw | -6.87 |
| Silicos-it solubility (mg/ml) | 0.0000538 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| 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 | 4.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.207 |
| Logd | 3.575 |
| Logp | 4.921 |
| F (20%) | 0.024 |
| F (30%) | 0.043 |
| Mdck | - |
| Ppb | 97.26% |
| Vdss | 2.678 |
| Fu | 1.25% |
| Cyp1a2-inh | 0.288 |
| Cyp1a2-sub | 0.371 |
| Cyp2c19-inh | 0.818 |
| Cyp2c19-sub | 0.174 |
| Cl | 2.443 |
| T12 | 0.043 |
| H-ht | 0.772 |
| Dili | 0.943 |
| Roa | 0.663 |
| Fdamdd | 0.904 |
| Skinsen | 0.195 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.485 |
| Bcf | 1.225 |
| Igc50 | 4.813 |
| Lc50 | 5.774 |
| Lc50dm | 5.41 |
| Nr-ar | 0.226 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.614 |
| Nr-aromatase | 0.888 |
| Nr-er | 0.329 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.73 |
| Sr-are | 0.54 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.344 |
| Sr-mmp | 0.717 |
| Sr-p53 | 0.668 |
| Vol | 422.81 |
| Dense | 0.951 |
| Flex | 0.138 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.705 |
| Synth | 3.208 |
| Fsp3 | 0.36 |
| Mce-18 | 90.235 |
| Natural product-likeness | -0.437 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |