| General Information | |
|---|---|
| ZINC ID | ZINC000031356833 |
| Molecular Weight (Da) | 427 |
| SMILES | Cc1c(C(=O)c2ccc3ccccc3c2)c2cccc3c2n1[C@H](CN1CCOCC1)CO3 |
| Molecular Formula | C27N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.106 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 4.354 |
| Activity (Ki) in nM | 4.571 |
| Polar Surface Area (PSA) | 43.7 |
| 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 | 1.113 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.73 |
| Xlogp3 | 4.37 |
| Wlogp | 4.22 |
| Mlogp | 2.51 |
| Silicos-it log p | 4.79 |
| Consensus log p | 3.92 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 0.00165 |
| Esol solubility (mol/l) | 0.00000387 |
| Esol class | Moderately |
| Ali log s | -5 |
| Ali solubility (mg/ml) | 0.00423 |
| Ali solubility (mol/l) | 0.00000992 |
| Ali class | Moderately |
| Silicos-it logsw | -7.54 |
| Silicos-it solubility (mg/ml) | 0.0000124 |
| Silicos-it solubility (mol/l) | 2.91E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| 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 | 4.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.842 |
| Logd | 4.043 |
| Logp | 4.944 |
| F (20%) | 0.029 |
| F (30%) | 0.693 |
| Mdck | 4.13E-05 |
| Ppb | 0.9858 |
| Vdss | 1.305 |
| Fu | 0.0125 |
| Cyp1a2-inh | 0.488 |
| Cyp1a2-sub | 0.818 |
| Cyp2c19-inh | 0.834 |
| Cyp2c19-sub | 0.18 |
| Cl | 10.216 |
| T12 | 0.021 |
| H-ht | 0.969 |
| Dili | 0.954 |
| Roa | 0.153 |
| Fdamdd | 0.879 |
| Skinsen | 0.83 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.564 |
| Bcf | 2.049 |
| Igc50 | 5.167 |
| Lc50 | 5.923 |
| Lc50dm | 6.681 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.938 |
| Nr-aromatase | 0.824 |
| Nr-er | 0.326 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.645 |
| Sr-atad5 | 0.036 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.576 |
| Sr-p53 | 0.728 |
| Vol | 446.209 |
| Dense | 0.955 |
| Flex | 0.125 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.448 |
| Synth | 3.056 |
| Fsp3 | 0.296 |
| Mce-18 | 100.286 |
| Natural product-likeness | -0.384 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |