| General Information | |
|---|---|
| ZINC ID | ZINC000095594518 |
| Molecular Weight (Da) | 373 |
| SMILES | CCCCCn1cc(C(=O)NCC2CCCCC2)c(=O)c2c(C)nn(C)c21 |
| Molecular Formula | C21N4O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.097 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 3.865 |
| Activity (Ki) in nM | 371.535 |
| 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 | 0.65237999 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 4 |
| Xlogp3 | 4.94 |
| Wlogp | 3.54 |
| Mlogp | 2.66 |
| Silicos-it log p | 3.66 |
| Consensus log p | 3.76 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 0.0039 |
| Esol solubility (mol/l) | 0.0000105 |
| Esol class | Moderately |
| Ali log s | -6.12 |
| Ali solubility (mg/ml) | 0.000279 |
| Ali solubility (mol/l) | 0.00000075 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.36 |
| Silicos-it solubility (mg/ml) | 0.00162 |
| Silicos-it solubility (mol/l) | 0.00000435 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| 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 | 3 |
| Synthetic accessibility | 3.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.388 |
| Logd | 3.467 |
| Logp | 4.076 |
| F (20%) | 0.025 |
| F (30%) | 0.108 |
| Mdck | 2.45E-05 |
| Ppb | 0.9292 |
| Vdss | 1.581 |
| Fu | 0.0559 |
| Cyp1a2-inh | 0.44 |
| Cyp1a2-sub | 0.88 |
| Cyp2c19-inh | 0.757 |
| Cyp2c19-sub | 0.616 |
| Cl | 5.186 |
| T12 | 0.056 |
| H-ht | 0.407 |
| Dili | 0.287 |
| Roa | 0.03 |
| Fdamdd | 0.574 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.352 |
| Bcf | 1.095 |
| Igc50 | 4.508 |
| Lc50 | 4.341 |
| Lc50dm | 4.704 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.308 |
| Nr-aromatase | 0.457 |
| Nr-er | 0.106 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.573 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.277 |
| Sr-mmp | 0.155 |
| Sr-p53 | 0.019 |
| Vol | 394.488 |
| Dense | 0.944 |
| Flex | 0.444 |
| 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 | 0.756 |
| Synth | 2.61 |
| Fsp3 | 0.667 |
| Mce-18 | 42.171 |
| Natural product-likeness | -1.184 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |