| General Information | |
|---|---|
| ZINC ID | ZINC000040425383 |
| Molecular Weight (Da) | 371 |
| SMILES | CCCCCN1C(=O)/C(=NNC(=O)C2CCCCC2)c2ccc(OC)cc21 |
| Molecular Formula | C21N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.578 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 4.328 |
| Activity (Ki) in nM | 28.84 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0.91253477 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.13 |
| Xlogp3 | 5.08 |
| Wlogp | 3.25 |
| Mlogp | 2.48 |
| Silicos-it log p | 3.99 |
| Consensus log p | 3.59 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 3.89E-03 |
| Esol solubility (mol/l) | 1.05E-05 |
| Esol class | Moderately |
| Ali log s | -6.31 |
| Ali solubility (mg/ml) | 1.80E-04 |
| Ali solubility (mol/l) | 4.86E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.72 |
| Silicos-it solubility (mg/ml) | 7.03E-04 |
| Silicos-it solubility (mol/l) | 1.89E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.903 |
| Logd | 4.366 |
| Logp | 5.327 |
| F (20%) | 0.982 |
| F (30%) | 0.636 |
| Mdck | 2.20E-05 |
| Ppb | 0.998 |
| Vdss | 3.194 |
| Fu | 0.019 |
| Cyp1a2-inh | 0.443 |
| Cyp1a2-sub | 0.916 |
| Cyp2c19-inh | 0.848 |
| Cyp2c19-sub | 0.849 |
| Cl | 1.966 |
| T12 | 0.116 |
| H-ht | 0.31 |
| Dili | 0.676 |
| Roa | 0.079 |
| Fdamdd | 0.805 |
| Skinsen | 0.6 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.871 |
| Bcf | 1.771 |
| Igc50 | 4.925 |
| Lc50 | 5.556 |
| Lc50dm | 5.076 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.969 |
| Nr-aromatase | 0.078 |
| Nr-er | 0.698 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.564 |
| Sr-are | 0.807 |
| Sr-atad5 | 0.832 |
| Sr-hse | 0.454 |
| Sr-mmp | 0.595 |
| Sr-p53 | 0.494 |
| Vol | 389.645 |
| Dense | 0.953 |
| Flex | 18 |
| Nstereo | 0.444 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.498 |
| Fsp3 | 2.809 |
| Mce-18 | 0.571 |
| Natural product-likeness | 40.182 |
| Alarm nmr | -0.641 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |