| General Information | |
|---|---|
| ZINC ID | ZINC000058569410 |
| Molecular Weight (Da) | 518 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(I)ccc21 |
| Molecular Formula | C25I1N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.28 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.831 |
| Activity (Ki) in nM | 20.417 |
| 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 | 0.941 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.59 |
| Xlogp3 | 6.3 |
| Wlogp | 5.49 |
| Mlogp | 4.31 |
| Silicos-it log p | 5.85 |
| Consensus log p | 5.31 |
| Esol log s | -6.81 |
| Esol solubility (mg/ml) | 0.0000807 |
| Esol solubility (mol/l) | 0.00000015 |
| Esol class | Poorly sol |
| Ali log s | -7.16 |
| Ali solubility (mg/ml) | 0.0000357 |
| Ali solubility (mol/l) | 6.89E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.61 |
| Silicos-it solubility (mg/ml) | 0.0000129 |
| Silicos-it solubility (mol/l) | 2.48E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.99 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.632 |
| Logd | 4.368 |
| Logp | 6.164 |
| F (20%) | 0.001 |
| F (30%) | 0.012 |
| Mdck | 2.69E-05 |
| Ppb | 0.9138 |
| Vdss | 1.118 |
| Fu | 0.0205 |
| Cyp1a2-inh | 0.214 |
| Cyp1a2-sub | 0.171 |
| Cyp2c19-inh | 0.697 |
| Cyp2c19-sub | 0.084 |
| Cl | 1.815 |
| T12 | 0.007 |
| H-ht | 0.444 |
| Dili | 0.317 |
| Roa | 0.126 |
| Fdamdd | 0.644 |
| Skinsen | 0.081 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.339 |
| Bcf | 2.921 |
| Igc50 | 5.207 |
| Lc50 | 6.061 |
| Lc50dm | 6.463 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.807 |
| Nr-aromatase | 0.195 |
| Nr-er | 0.291 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.051 |
| Sr-are | 0.69 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.933 |
| Sr-mmp | 0.804 |
| Sr-p53 | 0.876 |
| Vol | 447.206 |
| Dense | 1.159 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.406 |
| Synth | 3.752 |
| Fsp3 | 0.6 |
| Mce-18 | 70 |
| Natural product-likeness | -1.272 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |