| General Information | |
|---|---|
| ZINC ID | ZINC000095581515 |
| Molecular Weight (Da) | 423 |
| SMILES | CCN(CC)c1ccc(CN(C(=O)C2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1 |
| Molecular Formula | C28N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.614 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 6.292 |
| Activity (Ki) in nM | 34.674 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 1.01990675 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.75 |
| Ilogp | 4.54 |
| Xlogp3 | 6.83 |
| Wlogp | 6.26 |
| Mlogp | 5.11 |
| Silicos-it log p | 5.22 |
| Consensus log p | 5.59 |
| Esol log s | -6.38 |
| Esol solubility (mg/ml) | 1.77E-04 |
| Esol solubility (mol/l) | 4.18E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.13 |
| Ali solubility (mg/ml) | 3.11E-05 |
| Ali solubility (mol/l) | 7.36E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.41 |
| Silicos-it solubility (mg/ml) | 1.64E-04 |
| Silicos-it solubility (mol/l) | 3.88E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.03 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.182 |
| Logd | 5.187 |
| Logp | 6.88 |
| F (20%) | 0.003 |
| F (30%) | 0.023 |
| Mdck | 1.08E-05 |
| Ppb | 0.9617 |
| Vdss | 1.362 |
| Fu | 0.0121 |
| Cyp1a2-inh | 0.076 |
| Cyp1a2-sub | 0.795 |
| Cyp2c19-inh | 0.689 |
| Cyp2c19-sub | 0.319 |
| Cl | 6.953 |
| T12 | 0.02 |
| H-ht | 0.438 |
| Dili | 0.156 |
| Roa | 0.098 |
| Fdamdd | 0.347 |
| Skinsen | 0.43 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.963 |
| Bcf | 2.772 |
| Igc50 | 5.036 |
| Lc50 | 5.903 |
| Lc50dm | 6.446 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.363 |
| Nr-aromatase | 0.954 |
| Nr-er | 0.309 |
| Nr-er-lbd | 0.167 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.847 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.821 |
| Sr-mmp | 0.815 |
| Sr-p53 | 0.38 |
| Vol | 470.3 |
| Dense | 0.898 |
| Flex | 25 |
| Nstereo | 0.32 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.507 |
| Fsp3 | 3.822 |
| Mce-18 | 0.75 |
| Natural product-likeness | 71.633 |
| Alarm nmr | -0.836 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |