| General Information | |
|---|---|
| ZINC ID | ZINC000066259224 |
| Molecular Weight (Da) | 433 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccc(C)cc1 |
| Molecular Formula | C28N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.599 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 6.349 |
| Activity (Ki) in nM | 13.183 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.09420847 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.36 |
| Xlogp3 | 6.23 |
| Wlogp | 5.71 |
| Mlogp | 3.93 |
| Silicos-it log p | 5.98 |
| Consensus log p | 5.24 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000275 |
| Esol solubility (mol/l) | 0.00000063 |
| Esol class | Poorly sol |
| Ali log s | -7.09 |
| Ali solubility (mg/ml) | 0.0000352 |
| Ali solubility (mol/l) | 8.14E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.98 |
| Silicos-it solubility (mg/ml) | 0.00000457 |
| Silicos-it solubility (mol/l) | 1.06E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.52 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 5.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.492 |
| Logd | 4.851 |
| Logp | 5.976 |
| F (20%) | 0.004 |
| F (30%) | 0.072 |
| Mdck | 2.78E-05 |
| Ppb | 0.9482 |
| Vdss | 0.717 |
| Fu | 0.0165 |
| Cyp1a2-inh | 0.107 |
| Cyp1a2-sub | 0.196 |
| Cyp2c19-inh | 0.525 |
| Cyp2c19-sub | 0.087 |
| Cl | 2.8 |
| T12 | 0.013 |
| H-ht | 0.506 |
| Dili | 0.323 |
| Roa | 0.122 |
| Fdamdd | 0.501 |
| Skinsen | 0.115 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.441 |
| Bcf | 2.742 |
| Igc50 | 5.084 |
| Lc50 | 5.923 |
| Lc50dm | 6.378 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.574 |
| Nr-aromatase | 0.496 |
| Nr-er | 0.304 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.651 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.898 |
| Sr-mmp | 0.813 |
| Sr-p53 | 0.758 |
| Vol | 471.181 |
| Dense | 0.917 |
| Flex | 0.308 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.57 |
| Synth | 3.759 |
| Fsp3 | 0.571 |
| Mce-18 | 68.727 |
| Natural product-likeness | -0.574 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |