| General Information | |
|---|---|
| ZINC ID | ZINC000028823104 |
| Molecular Weight (Da) | 381 |
| SMILES | C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(N4CCCC4)cn3)[C@H]12 |
| Molecular Formula | C24N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.071 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 4.567 |
| Activity (Ki) in nM | 489.779 |
| Polar Surface Area (PSA) | 42.43 |
| 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 | 0.7536726 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.9 |
| Xlogp3 | 5.1 |
| Wlogp | 4.21 |
| Mlogp | 3.77 |
| Silicos-it log p | 3.92 |
| Consensus log p | 4.18 |
| Esol log s | -5.37 |
| Esol solubility (mg/ml) | 1.61E-03 |
| Esol solubility (mol/l) | 4.24E-06 |
| Esol class | Moderately |
| Ali log s | -5.73 |
| Ali solubility (mg/ml) | 7.01E-04 |
| Ali solubility (mol/l) | 1.84E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.46 |
| Silicos-it solubility (mg/ml) | 1.33E-02 |
| Silicos-it solubility (mol/l) | 3.48E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.177 |
| Logd | 4.42 |
| Logp | 5.264 |
| F (20%) | 0.924 |
| F (30%) | 0.975 |
| Mdck | 4.25E-05 |
| Ppb | 0.9569 |
| Vdss | 0.772 |
| Fu | 0.0283 |
| Cyp1a2-inh | 0.854 |
| Cyp1a2-sub | 0.517 |
| Cyp2c19-inh | 0.591 |
| Cyp2c19-sub | 0.434 |
| Cl | 3.574 |
| T12 | 0.111 |
| H-ht | 0.537 |
| Dili | 0.954 |
| Roa | 0.374 |
| Fdamdd | 0.094 |
| Skinsen | 0.951 |
| Ec | 0.07 |
| Ei | 0.141 |
| Respiratory | 0.96 |
| Bcf | 2.454 |
| Igc50 | 4.79 |
| Lc50 | 5.983 |
| Lc50dm | 6.14 |
| Nr-ar | 0.342 |
| Nr-ar-lbd | 0.305 |
| Nr-ahr | 0.325 |
| Nr-aromatase | 0.705 |
| Nr-er | 0.728 |
| Nr-er-lbd | 0.376 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.865 |
| Sr-atad5 | 0.167 |
| Sr-hse | 0.178 |
| Sr-mmp | 0.567 |
| Sr-p53 | 0.863 |
| Vol | 407.269 |
| Dense | 0.934 |
| Flex | 28 |
| Nstereo | 0.107 |
| Nongenotoxic carcinogenicity | 6 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.713 |
| Fsp3 | 4.179 |
| Mce-18 | 0.667 |
| Natural product-likeness | 93.75 |
| Alarm nmr | 0.331 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |