| General Information | |
|---|---|
| ZINC ID | ZINC000095594420 |
| Molecular Weight (Da) | 375 |
| SMILES | CCCCCn1cc(C(=O)N[C@@H](C)CCC(C)C)c(=O)c2c(C)nn(C)c21 |
| Molecular Formula | C21N4O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.793 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 27 |
| LogP | 4.091 |
| Activity (Ki) in nM | 213.796 |
| 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 | 0.95887088 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 4.01 |
| Xlogp3 | 5.05 |
| Wlogp | 3.79 |
| Mlogp | 2.66 |
| Silicos-it log p | 4.1 |
| Consensus log p | 3.92 |
| Esol log s | -4.93 |
| Esol solubility (mg/ml) | 0.0044 |
| Esol solubility (mol/l) | 0.0000117 |
| Esol class | Moderately |
| Ali log s | -6.24 |
| Ali solubility (mg/ml) | 0.000216 |
| Ali solubility (mol/l) | 0.00000057 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.59 |
| Silicos-it solubility (mg/ml) | 0.000967 |
| Silicos-it solubility (mol/l) | 0.00000258 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.591 |
| Logd | 3.712 |
| Logp | 4.174 |
| F (20%) | 0.005 |
| F (30%) | 0.137 |
| Mdck | 2.27E-05 |
| Ppb | 0.891 |
| Vdss | 1.915 |
| Fu | 0.0827 |
| Cyp1a2-inh | 0.45 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.67 |
| Cyp2c19-sub | 0.851 |
| Cl | 6.561 |
| T12 | 0.066 |
| H-ht | 0.859 |
| Dili | 0.61 |
| Roa | 0.021 |
| Fdamdd | 0.141 |
| Skinsen | 0.092 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.267 |
| Bcf | 1.068 |
| Igc50 | 3.561 |
| Lc50 | 3.895 |
| Lc50dm | 4.43 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.098 |
| Nr-aromatase | 0.055 |
| Nr-er | 0.27 |
| Nr-er-lbd | 0.149 |
| Nr-ppar-gamma | 0.126 |
| Sr-are | 0.539 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.146 |
| Sr-mmp | 0.193 |
| Sr-p53 | 0.092 |
| Vol | 403.044 |
| Dense | 0.929 |
| Flex | 0.833 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.679 |
| Synth | 3.12 |
| Fsp3 | 0.667 |
| Mce-18 | 32 |
| Natural product-likeness | -1.107 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |