| General Information | |
|---|---|
| ZINC ID | ZINC000095595319 |
| Molecular Weight (Da) | 460 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3)nc12 |
| Molecular Formula | C27N5O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.008 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 4.721 |
| Activity (Ki) in nM | 3.548 |
| Polar Surface Area (PSA) | 81.81 |
| 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 | 1.0999428 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.56 |
| Ilogp | 4.53 |
| Xlogp3 | 5.83 |
| Wlogp | 4.45 |
| Mlogp | 4.79 |
| Silicos-it log p | 3.75 |
| Consensus log p | 4.67 |
| Esol log s | -6.16 |
| Esol solubility (mg/ml) | 0.000317 |
| Esol solubility (mol/l) | 0.00000069 |
| Esol class | Poorly sol |
| Ali log s | -7.31 |
| Ali solubility (mg/ml) | 0.0000226 |
| Ali solubility (mol/l) | 4.92E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.88 |
| Silicos-it solubility (mg/ml) | 0.0000609 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 6.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.164 |
| Logd | 4.674 |
| Logp | 5.274 |
| F (20%) | 0.002 |
| F (30%) | 0.017 |
| Mdck | 3.34E-05 |
| Ppb | 0.9199 |
| Vdss | 1.384 |
| Fu | 0.0212 |
| Cyp1a2-inh | 0.193 |
| Cyp1a2-sub | 0.114 |
| Cyp2c19-inh | 0.839 |
| Cyp2c19-sub | 0.06 |
| Cl | 6.156 |
| T12 | 0.179 |
| H-ht | 0.776 |
| Dili | 0.536 |
| Roa | 0.009 |
| Fdamdd | 0.225 |
| Skinsen | 0.018 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.686 |
| Bcf | 1.072 |
| Igc50 | 4.389 |
| Lc50 | 5.195 |
| Lc50dm | 5.696 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.327 |
| Nr-aromatase | 0.02 |
| Nr-er | 0.253 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.714 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.581 |
| Sr-mmp | 0.693 |
| Sr-p53 | 0.765 |
| Vol | 475.682 |
| Dense | 0.965 |
| Flex | 0.267 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.53 |
| Synth | 3.91 |
| Fsp3 | 0.556 |
| Mce-18 | 79.238 |
| Natural product-likeness | -1.26 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |