| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000096908225 |
| Molecular Weight (Da) | 473 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3C)cc12 |
| Molecular Formula | C29N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000096908225 |
| Molar Refractivity | 138.186 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 5.772 |
| Activity (Ki) in nM | 2.884 |
| Polar Surface Area (PSA) | 68.92 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000096908225 |
| 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 | - |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 1.17985487 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.55 |
| Ilogp | 4.34 |
| Xlogp3 | 6.43 |
| Wlogp | 5.36 |
| Mlogp | 4.9 |
| Silicos-it log p | 4.85 |
| Consensus log p | 5.18 |
| Esol log s | -6.61 |
| Esol solubility (mg/ml) | 1.16E-04 |
| Esol solubility (mol/l) | 2.45E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.66 |
| Ali solubility (mg/ml) | 1.03E-05 |
| Ali solubility (mol/l) | 2.19E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.62 |
| Silicos-it solubility (mg/ml) | 1.12E-05 |
| Silicos-it solubility (mol/l) | 2.38E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.62 |
| Lipinski number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 6.1 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -6.807 |
| Logd | 5.297 |
| Logp | 6.064 |
| F (20%) | 0.003 |
| F (30%) | 0.046 |
| Mdck | 3.15E-05 |
| Ppb | 0.9229 |
| Vdss | 1.129 |
| Fu | 0.0202 |
| Cyp1a2-inh | 0.131 |
| Cyp1a2-sub | 0.156 |
| Cyp2c19-inh | 0.769 |
| Cyp2c19-sub | 0.108 |
| Cl | 7.907 |
| T12 | 0.016 |
| H-ht | 0.468 |
| Dili | 0.362 |
| Roa | 0.013 |
| Fdamdd | 0.612 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.508 |
| Bcf | 1.899 |
| Igc50 | 4.885 |
| Lc50 | 5.751 |
| Lc50dm | 6.391 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.458 |
| Nr-aromatase | 0.046 |
| Nr-er | 0.266 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.774 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.791 |
| Sr-mmp | 0.757 |
| Sr-p53 | 0.752 |
| Vol | 499.277 |
| Dense | 0.946 |
| Flex | 30 |
| Nstereo | 0.267 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.471 |
| Fsp3 | 3.988 |
| Mce-18 | 0.552 |
| Natural product-likeness | 80.667 |
| Alarm nmr | -1.081 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |