| General Information | |
|---|---|
| ZINC ID | ZINC000084690886 |
| Molecular Weight (Da) | 441 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccc(-c3ccccc3)cc21 |
| Molecular Formula | C30N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.626 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 6.756 |
| Activity (Ki) in nM | 2.0417 |
| Polar Surface Area (PSA) | 34.03 |
| 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 | 1.13 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.78 |
| Xlogp3 | 7.3 |
| Wlogp | 7.2 |
| Mlogp | 5.36 |
| Silicos-it log p | 6.41 |
| Consensus log p | 6.21 |
| Esol log s | -6.98 |
| Esol solubility (mg/ml) | 0.0000462 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.84 |
| Ali solubility (mg/ml) | 0.00000635 |
| Ali solubility (mol/l) | 1.44E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.93 |
| Silicos-it solubility (mg/ml) | 0.00000051 |
| Silicos-it solubility (mol/l) | 1.17E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.8 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 5.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.172 |
| Logd | 5.64 |
| Logp | 7.35 |
| F (20%) | 0.173 |
| F (30%) | 0.697 |
| Mdck | - |
| Ppb | 98.05% |
| Vdss | 1.29 |
| Fu | 0.72% |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.176 |
| Cyp2c19-inh | 0.494 |
| Cyp2c19-sub | 0.069 |
| Cl | 3.703 |
| T12 | 0.005 |
| H-ht | 0.573 |
| Dili | 0.211 |
| Roa | 0.172 |
| Fdamdd | 0.759 |
| Skinsen | 0.151 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.825 |
| Bcf | 2.916 |
| Igc50 | 5.317 |
| Lc50 | 6.204 |
| Lc50dm | 6.449 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.914 |
| Nr-aromatase | 0.484 |
| Nr-er | 0.373 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.045 |
| Sr-are | 0.716 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.935 |
| Sr-mmp | 0.891 |
| Sr-p53 | 0.863 |
| Vol | 485.789 |
| Dense | 0.906 |
| Flex | 0.276 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.387 |
| Synth | 3.559 |
| Fsp3 | 0.5 |
| Mce-18 | 75.778 |
| Natural product-likeness | -0.931 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |