| General Information | |
|---|---|
| ZINC ID | ZINC000013742583 |
| Molecular Weight (Da) | 429 |
| SMILES | COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)c2ccccc12 |
| Molecular Formula | C27N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.404 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.507 |
| Activity (Ki) in nM | 54.9541 |
| 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 | 0.928 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.08 |
| Xlogp3 | 4.56 |
| Wlogp | 4.29 |
| Mlogp | 2.51 |
| Silicos-it log p | 5.18 |
| Consensus log p | 4.13 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 0.00166 |
| Esol solubility (mol/l) | 0.00000386 |
| Esol class | Moderately |
| Ali log s | -5.2 |
| Ali solubility (mg/ml) | 0.0027 |
| Ali solubility (mol/l) | 0.0000063 |
| Ali class | Moderately |
| Silicos-it logsw | -8.01 |
| Silicos-it solubility (mg/ml) | 0.00000423 |
| Silicos-it solubility (mol/l) | 9.86E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| 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 | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.187 |
| Logd | 3.856 |
| Logp | 4.651 |
| F (20%) | 0.03 |
| F (30%) | 0.771 |
| Mdck | - |
| Ppb | 96.97% |
| Vdss | 1.665 |
| Fu | 0.77% |
| Cyp1a2-inh | 0.611 |
| Cyp1a2-sub | 0.923 |
| Cyp2c19-inh | 0.757 |
| Cyp2c19-sub | 0.379 |
| Cl | 8.571 |
| T12 | 0.011 |
| H-ht | 0.793 |
| Dili | 0.936 |
| Roa | 0.591 |
| Fdamdd | 0.085 |
| Skinsen | 0.119 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.375 |
| Bcf | 1.701 |
| Igc50 | 4.698 |
| Lc50 | 6.013 |
| Lc50dm | 6.646 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.027 |
| Nr-ahr | 0.87 |
| Nr-aromatase | 0.536 |
| Nr-er | 0.288 |
| Nr-er-lbd | 0.074 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.64 |
| Sr-atad5 | 0.05 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.425 |
| Sr-p53 | 0.685 |
| Vol | 454.765 |
| Dense | 0.942 |
| Flex | 0.214 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.419 |
| Synth | 2.306 |
| Fsp3 | 0.296 |
| Mce-18 | 57.943 |
| Natural product-likeness | -0.866 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |