| General Information | |
|---|---|
| ZINC ID | ZINC000101658378 |
| Molecular Weight (Da) | 373 |
| SMILES | CCCCCn1cc(C(=O)N[C@@H]2CC[C@@H](C)CC2)c(=O)c2c(C)nn(C)c21 |
| Molecular Formula | C21N4O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.914 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 3.786 |
| Activity (Ki) in nM | 10.715 |
| Polar Surface Area (PSA) | 68.92 |
| 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 | 0.7551772 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.32 |
| Xlogp3 | 4.08 |
| Wlogp | 3.54 |
| Mlogp | 2.66 |
| Silicos-it log p | 3.38 |
| Consensus log p | 3.4 |
| Esol log s | -4.5 |
| Esol solubility (mg/ml) | 0.0117 |
| Esol solubility (mol/l) | 0.0000313 |
| Esol class | Moderately |
| Ali log s | -5.23 |
| Ali solubility (mg/ml) | 0.00218 |
| Ali solubility (mol/l) | 0.00000586 |
| Ali class | Moderately |
| Silicos-it logsw | -5.11 |
| Silicos-it solubility (mg/ml) | 0.00287 |
| Silicos-it solubility (mol/l) | 0.00000769 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.011 |
| Logd | 3.51 |
| Logp | 3.946 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | 2.06E-05 |
| Ppb | 0.9116 |
| Vdss | 1.907 |
| Fu | 0.0645 |
| Cyp1a2-inh | 0.413 |
| Cyp1a2-sub | 0.881 |
| Cyp2c19-inh | 0.669 |
| Cyp2c19-sub | 0.663 |
| Cl | 5.741 |
| T12 | 0.041 |
| H-ht | 0.501 |
| Dili | 0.406 |
| Roa | 0.06 |
| Fdamdd | 0.419 |
| Skinsen | 0.084 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.215 |
| Bcf | 0.806 |
| Igc50 | 3.502 |
| Lc50 | 3.623 |
| Lc50dm | 4.492 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.087 |
| Nr-aromatase | 0.298 |
| Nr-er | 0.241 |
| Nr-er-lbd | 0.051 |
| Nr-ppar-gamma | 0.123 |
| Sr-are | 0.663 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.249 |
| Sr-mmp | 0.217 |
| Sr-p53 | 0.08 |
| Vol | 394.488 |
| Dense | 0.944 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.789 |
| Synth | 2.658 |
| Fsp3 | 0.667 |
| Mce-18 | 44.514 |
| Natural product-likeness | -1.213 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |