| General Information | |
|---|---|
| ZINC ID | ZINC000072106265 |
| Molecular Weight (Da) | 423 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c21 |
| Molecular Formula | C26N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.335 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 5.236 |
| Activity (Ki) in nM | 0.603 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0.93125408 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.2 |
| Xlogp3 | 5.62 |
| Wlogp | 4.9 |
| Mlogp | 3.28 |
| Silicos-it log p | 4.96 |
| Consensus log p | 4.59 |
| Esol log s | -5.71 |
| Esol solubility (mg/ml) | 8.22E-04 |
| Esol solubility (mol/l) | 1.94E-06 |
| Esol class | Moderately |
| Ali log s | -6.65 |
| Ali solubility (mg/ml) | 9.46E-05 |
| Ali solubility (mol/l) | 2.24E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.88 |
| Silicos-it solubility (mg/ml) | 5.52E-05 |
| Silicos-it solubility (mol/l) | 1.31E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.89 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 5.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.382 |
| Logd | 4.344 |
| Logp | 5.198 |
| F (20%) | 0.004 |
| F (30%) | 0.009 |
| Mdck | 2.77E-05 |
| Ppb | 0.9181 |
| Vdss | 0.854 |
| Fu | 0.0248 |
| Cyp1a2-inh | 0.161 |
| Cyp1a2-sub | 0.43 |
| Cyp2c19-inh | 0.781 |
| Cyp2c19-sub | 0.154 |
| Cl | 2.612 |
| T12 | 0.017 |
| H-ht | 0.578 |
| Dili | 0.24 |
| Roa | 0.116 |
| Fdamdd | 0.56 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.835 |
| Bcf | 1.663 |
| Igc50 | 4.903 |
| Lc50 | 5.772 |
| Lc50dm | 6.381 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.727 |
| Nr-aromatase | 0.051 |
| Nr-er | 0.222 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.668 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.911 |
| Sr-mmp | 0.539 |
| Sr-p53 | 0.736 |
| Vol | 448.015 |
| Dense | 0.943 |
| Flex | 25 |
| Nstereo | 0.32 |
| 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 | 0.646 |
| Fsp3 | 3.678 |
| Mce-18 | 0.615 |
| Natural product-likeness | 69.333 |
| Alarm nmr | -0.676 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |