| General Information | |
|---|---|
| ZINC ID | ZINC000095556853 |
| Molecular Weight (Da) | 462 |
| SMILES | CC[C@H]1COc2c(N3CCCC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 |
| Molecular Formula | C28N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.803 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 4.795 |
| Activity (Ki) in nM | 8.128 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.59750396 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.2 |
| Xlogp3 | 5.17 |
| Wlogp | 4.26 |
| Mlogp | 3.13 |
| Silicos-it log p | 4.08 |
| Consensus log p | 4.17 |
| Esol log s | -5.85 |
| Esol solubility (mg/ml) | 6.57E-04 |
| Esol solubility (mol/l) | 1.42E-06 |
| Esol class | Moderately |
| Ali log s | -6.25 |
| Ali solubility (mg/ml) | 2.59E-04 |
| Ali solubility (mol/l) | 5.61E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.01 |
| Silicos-it solubility (mg/ml) | 4.51E-04 |
| Silicos-it solubility (mol/l) | 9.77E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.45 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 6.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.132 |
| Logd | 3.892 |
| Logp | 5.481 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.43E-05 |
| Ppb | 0.932 |
| Vdss | 1.099 |
| Fu | 0.0255 |
| Cyp1a2-inh | 0.178 |
| Cyp1a2-sub | 0.275 |
| Cyp2c19-inh | 0.816 |
| Cyp2c19-sub | 0.109 |
| Cl | 2.172 |
| T12 | 0.008 |
| H-ht | 0.918 |
| Dili | 0.243 |
| Roa | 0.229 |
| Fdamdd | 0.911 |
| Skinsen | 0.598 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.737 |
| Bcf | 2.339 |
| Igc50 | 4.703 |
| Lc50 | 5.381 |
| Lc50dm | 6.288 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.877 |
| Nr-aromatase | 0.065 |
| Nr-er | 0.311 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.05 |
| Sr-are | 0.802 |
| Sr-atad5 | 0.039 |
| Sr-hse | 0.904 |
| Sr-mmp | 0.579 |
| Sr-p53 | 0.901 |
| Vol | 476.491 |
| Dense | 0.968 |
| Flex | 34 |
| Nstereo | 0.147 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.72 |
| Fsp3 | 4.498 |
| Mce-18 | 0.643 |
| Natural product-likeness | 136.739 |
| Alarm nmr | -0.573 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |