| General Information | |
|---|---|
| ZINC ID | ZINC000058575123 |
| Molecular Weight (Da) | 475 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(/C=C/C(C)(C)C)ccc21 |
| Molecular Formula | C31N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.856 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 7.121 |
| Activity (Ki) in nM | 70.795 |
| 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 | 0.84847074 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.61 |
| Ilogp | 5.36 |
| Xlogp3 | 7.96 |
| Wlogp | 6.84 |
| Mlogp | 4.74 |
| Silicos-it log p | 6.95 |
| Consensus log p | 6.37 |
| Esol log s | -7.42 |
| Esol solubility (mg/ml) | 1.82E-05 |
| Esol solubility (mol/l) | 3.84E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.88 |
| Ali solubility (mg/ml) | 6.19E-07 |
| Ali solubility (mol/l) | 1.30E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.01 |
| Silicos-it solubility (mg/ml) | 4.69E-06 |
| Silicos-it solubility (mol/l) | 9.89E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.54 |
| 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 | 5.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.599 |
| Logd | 5.209 |
| Logp | 6.825 |
| F (20%) | 0.003 |
| F (30%) | 0.046 |
| Mdck | 1.54E-05 |
| Ppb | 0.9598 |
| Vdss | 0.733 |
| Fu | 0.0136 |
| Cyp1a2-inh | 0.098 |
| Cyp1a2-sub | 0.148 |
| Cyp2c19-inh | 0.806 |
| Cyp2c19-sub | 0.084 |
| Cl | 1.739 |
| T12 | 0.009 |
| H-ht | 0.643 |
| Dili | 0.289 |
| Roa | 0.072 |
| Fdamdd | 0.693 |
| Skinsen | 0.174 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.763 |
| Bcf | 2.485 |
| Igc50 | 5.322 |
| Lc50 | 6.461 |
| Lc50dm | 6.545 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.828 |
| Nr-aromatase | 0.834 |
| Nr-er | 0.384 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.035 |
| Sr-are | 0.825 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.939 |
| Sr-mmp | 0.894 |
| Sr-p53 | 0.893 |
| Vol | 523.068 |
| Dense | 0.907 |
| Flex | 26 |
| Nstereo | 0.346 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.442 |
| Fsp3 | 3.965 |
| Mce-18 | 0.613 |
| Natural product-likeness | 74.4 |
| Alarm nmr | -0.612 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |