| General Information | |
|---|---|
| ZINC ID | ZINC000058655494 |
| Molecular Weight (Da) | 473 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C3=CCCCC3)ccc21 |
| Molecular Formula | C31N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.913 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 7.194 |
| Activity (Ki) in nM | 8.318 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.81942778 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.98 |
| Xlogp3 | 7.37 |
| Wlogp | 6.85 |
| Mlogp | 4.74 |
| Silicos-it log p | 6.57 |
| Consensus log p | 6.1 |
| Esol log s | -7.1 |
| Esol solubility (mg/ml) | 3.78E-05 |
| Esol solubility (mol/l) | 8.00E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.27 |
| Ali solubility (mg/ml) | 2.53E-06 |
| Ali solubility (mol/l) | 5.34E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 3.55E-06 |
| Silicos-it solubility (mol/l) | 7.52E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.95 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 6.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.451 |
| Logd | 5.099 |
| Logp | 7.167 |
| F (20%) | 0.008 |
| F (30%) | 0.164 |
| Mdck | 1.83E-05 |
| Ppb | 0.9363 |
| Vdss | 1.284 |
| Fu | 0.0165 |
| Cyp1a2-inh | 0.123 |
| Cyp1a2-sub | 0.179 |
| Cyp2c19-inh | 0.572 |
| Cyp2c19-sub | 0.067 |
| Cl | 2.296 |
| T12 | 0.008 |
| H-ht | 0.674 |
| Dili | 0.074 |
| Roa | 0.111 |
| Fdamdd | 0.849 |
| Skinsen | 0.72 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.738 |
| Bcf | 2.197 |
| Igc50 | 5.207 |
| Lc50 | 5.48 |
| Lc50dm | 6.326 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.816 |
| Nr-aromatase | 0.831 |
| Nr-er | 0.338 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.072 |
| Sr-are | 0.803 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.949 |
| Sr-mmp | 0.882 |
| Sr-p53 | 0.922 |
| Vol | 514.512 |
| Dense | 0.918 |
| Flex | 31 |
| Nstereo | 0.258 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.448 |
| Fsp3 | 3.891 |
| Mce-18 | 0.613 |
| Natural product-likeness | 81.92 |
| Alarm nmr | -0.687 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |