| General Information | |
|---|---|
| ZINC ID | ZINC000084731163 |
| Molecular Weight (Da) | 427 |
| SMILES | CCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21 |
| Molecular Formula | C29N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.973 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 5.879 |
| Activity (Ki) in nM | 11.749 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.06295931 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.12 |
| Xlogp3 | 6.34 |
| Wlogp | 6.35 |
| Mlogp | 4.9 |
| Silicos-it log p | 6.01 |
| Consensus log p | 5.54 |
| Esol log s | -6.36 |
| Esol solubility (mg/ml) | 0.000185 |
| Esol solubility (mol/l) | 0.00000043 |
| Esol class | Poorly sol |
| Ali log s | -6.84 |
| Ali solubility (mg/ml) | 0.000061 |
| Ali solubility (mol/l) | 0.00000014 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.54 |
| Silicos-it solubility (mg/ml) | 0.00000123 |
| Silicos-it solubility (mol/l) | 2.88E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| 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 | 2 |
| Synthetic accessibility | 5.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.88 |
| Logd | 5.281 |
| Logp | 6.548 |
| F (20%) | 0.118 |
| F (30%) | 0.016 |
| Mdck | 4.61E-05 |
| Ppb | 0.9674 |
| Vdss | 1.094 |
| Fu | 0.0116 |
| Cyp1a2-inh | 0.148 |
| Cyp1a2-sub | 0.16 |
| Cyp2c19-inh | 0.544 |
| Cyp2c19-sub | 0.073 |
| Cl | 5.646 |
| T12 | 0.033 |
| H-ht | 0.511 |
| Dili | 0.195 |
| Roa | 0.211 |
| Fdamdd | 0.544 |
| Skinsen | 0.133 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.362 |
| Bcf | 3.145 |
| Igc50 | 5.057 |
| Lc50 | 6.019 |
| Lc50dm | 6.282 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.873 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.437 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.062 |
| Sr-are | 0.661 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.9 |
| Sr-mmp | 0.725 |
| Sr-p53 | 0.663 |
| Vol | 468.493 |
| Dense | 0.91 |
| Flex | 0.241 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.49 |
| Synth | 3.577 |
| Fsp3 | 0.483 |
| Mce-18 | 76.419 |
| Natural product-likeness | -1.041 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |