| General Information | |
|---|---|
| ZINC ID | ZINC000299862753 |
| Molecular Weight (Da) | 438 |
| SMILES | CC1(C)Oc2cc(C34C[C@H]5C[C@@H](CC(CN=[N+]=[N-])(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 |
| Molecular Formula | C26N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.664 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 32 |
| LogP | 3.076 |
| Activity (Ki) in nM | 9.55 |
| Polar Surface Area (PSA) | 62.05 |
| 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 | 0.808 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 4.01 |
| Xlogp3 | 6.08 |
| Wlogp | 5.96 |
| Mlogp | 3.62 |
| Silicos-it log p | 3.7 |
| Consensus log p | 4.67 |
| Esol log s | -6.32 |
| Esol solubility (mg/ml) | 0.000207 |
| Esol solubility (mol/l) | 0.00000047 |
| Esol class | Poorly sol |
| Ali log s | -7.95 |
| Ali solubility (mg/ml) | 0.00000492 |
| Ali solubility (mol/l) | 1.13E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.72 |
| Silicos-it solubility (mg/ml) | 0.000836 |
| Silicos-it solubility (mol/l) | 0.00000191 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 3 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 6.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.646 |
| Logd | 4.81 |
| Logp | 7.096 |
| F (20%) | 0.046 |
| F (30%) | 0.004 |
| Mdck | 6.81E-06 |
| Ppb | 0.9883 |
| Vdss | 1.695 |
| Fu | 0.0221 |
| Cyp1a2-inh | 0.009 |
| Cyp1a2-sub | 0.23 |
| Cyp2c19-inh | 0.051 |
| Cyp2c19-sub | 0.917 |
| Cl | 0.71 |
| T12 | 0.155 |
| H-ht | 0.969 |
| Dili | 0.046 |
| Roa | 0.556 |
| Fdamdd | 0.994 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.044 |
| Respiratory | 0.985 |
| Bcf | 2.361 |
| Igc50 | 4.669 |
| Lc50 | 6.646 |
| Lc50dm | 5.302 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.394 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.519 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.9 |
| Sr-atad5 | 0.029 |
| Sr-hse | 0.128 |
| Sr-mmp | 0.909 |
| Sr-p53 | 0.053 |
| Vol | 453.092 |
| Dense | 0.965 |
| Flex | 0.1 |
| Nstereo | 5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.347 |
| Synth | 5.77 |
| Fsp3 | 0.769 |
| Mce-18 | 134.609 |
| Natural product-likeness | 1.426 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |