| General Information | |
|---|---|
| ZINC ID | ZINC000095594048 |
| Molecular Weight (Da) | 328 |
| SMILES | C=CCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21 |
| Molecular Formula | C18N4O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.054 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 2.367 |
| Activity (Ki) in nM | 588.844 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.84200227 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.16 |
| Xlogp3 | 2.68 |
| Wlogp | 2.29 |
| Mlogp | 1.9 |
| Silicos-it log p | 2.47 |
| Consensus log p | 2.5 |
| Esol log s | -3.51 |
| Esol solubility (mg/ml) | 1.01E-01 |
| Esol solubility (mol/l) | 3.08E-04 |
| Esol class | Soluble |
| Ali log s | -3.78 |
| Ali solubility (mg/ml) | 5.46E-02 |
| Ali solubility (mol/l) | 1.66E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.83 |
| Silicos-it solubility (mg/ml) | 4.84E-02 |
| Silicos-it solubility (mol/l) | 1.47E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.4 |
| 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 | 1 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.231 |
| Logd | 1.979 |
| Logp | 2.012 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | 1.92E-05 |
| Ppb | 0.7539 |
| Vdss | 2.082 |
| Fu | 0.2309 |
| Cyp1a2-inh | 0.634 |
| Cyp1a2-sub | 0.793 |
| Cyp2c19-inh | 0.486 |
| Cyp2c19-sub | 0.489 |
| Cl | 5.521 |
| T12 | 0.086 |
| H-ht | 0.183 |
| Dili | 0.13 |
| Roa | 0.085 |
| Fdamdd | 0.656 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.777 |
| Bcf | 0.477 |
| Igc50 | 2.947 |
| Lc50 | 4.142 |
| Lc50dm | 4.458 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.182 |
| Nr-aromatase | 0.022 |
| Nr-er | 0.157 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.093 |
| Sr-are | 0.497 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.138 |
| Sr-mmp | 0.111 |
| Sr-p53 | 0.094 |
| Vol | 339.964 |
| Dense | 0.965 |
| Flex | 19 |
| Nstereo | 0.263 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.876 |
| Fsp3 | 2.705 |
| Mce-18 | 0.5 |
| Natural product-likeness | 44 |
| Alarm nmr | -1.32 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |