| General Information | |
|---|---|
| ZINC ID | ZINC000084739552 |
| Molecular Weight (Da) | 439 |
| SMILES | C=CCn1cc(C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21 |
| Molecular Formula | C29N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.753 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 5.474 |
| Activity (Ki) in nM | 3890.45 |
| 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 | 0.99671554 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 4 |
| Xlogp3 | 6.2 |
| Wlogp | 5.76 |
| Mlogp | 3.91 |
| Silicos-it log p | 5.54 |
| Consensus log p | 5.08 |
| Esol log s | -6.34 |
| Esol solubility (mg/ml) | 0.000201 |
| Esol solubility (mol/l) | 0.00000045 |
| Esol class | Poorly sol |
| Ali log s | -7.06 |
| Ali solubility (mg/ml) | 0.0000384 |
| Ali solubility (mol/l) | 8.75E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.73 |
| Silicos-it solubility (mg/ml) | 0.00000822 |
| Silicos-it solubility (mol/l) | 1.87E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.57 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.956 |
| Logd | 4.862 |
| Logp | 6.164 |
| F (20%) | 0.392 |
| F (30%) | 0.984 |
| Mdck | - |
| Ppb | 97.49% |
| Vdss | 0.371 |
| Fu | 0.96% |
| Cyp1a2-inh | 0.291 |
| Cyp1a2-sub | 0.087 |
| Cyp2c19-inh | 0.633 |
| Cyp2c19-sub | 0.061 |
| Cl | 2.992 |
| T12 | 0.009 |
| H-ht | 0.399 |
| Dili | 0.324 |
| Roa | 0.207 |
| Fdamdd | 0.781 |
| Skinsen | 0.114 |
| Ec | 0.003 |
| Ei | 0.045 |
| Respiratory | 0.9 |
| Bcf | 2.538 |
| Igc50 | 5.215 |
| Lc50 | 6.215 |
| Lc50dm | 6.509 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.946 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.592 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.783 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.895 |
| Sr-mmp | 0.809 |
| Sr-p53 | 0.889 |
| Vol | 472.011 |
| Dense | 0.928 |
| Flex | 0.226 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 6 |
| Qed | 0.302 |
| Synth | 3.79 |
| Fsp3 | 0.379 |
| Mce-18 | 80 |
| Natural product-likeness | -0.809 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |