| General Information | |
|---|---|
| ZINC ID | ZINC000040974531 |
| Molecular Weight (Da) | 386 |
| SMILES | CCCCCN1C(=O)/C(=NNC(=O)CC2CCCCC2)c2ccc(OC)cc21 |
| Molecular Formula | C22N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.154 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 28 |
| LogP | 4.574 |
| Activity (Ki) in nM | 42.658 |
| 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 | 0.86700141 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.61 |
| Xlogp3 | 5.68 |
| Wlogp | 3.64 |
| Mlogp | 2.7 |
| Silicos-it log p | 4.39 |
| Consensus log p | 4 |
| Esol log s | -5.37 |
| Esol solubility (mg/ml) | 1.63E-03 |
| Esol solubility (mol/l) | 4.24E-06 |
| Esol class | Moderately |
| Ali log s | -6.94 |
| Ali solubility (mg/ml) | 4.46E-05 |
| Ali solubility (mol/l) | 1.16E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 2.94E-04 |
| Silicos-it solubility (mol/l) | 7.64E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.62 |
| 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 | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.008 |
| Logd | 4.478 |
| Logp | 5.776 |
| F (20%) | 0.988 |
| F (30%) | 0.756 |
| Mdck | 2.22E-05 |
| Ppb | 1.0006 |
| Vdss | 3.272 |
| Fu | 0.0185 |
| Cyp1a2-inh | 0.474 |
| Cyp1a2-sub | 0.813 |
| Cyp2c19-inh | 0.862 |
| Cyp2c19-sub | 0.708 |
| Cl | 2.346 |
| T12 | 0.093 |
| H-ht | 0.4 |
| Dili | 0.438 |
| Roa | 0.103 |
| Fdamdd | 0.877 |
| Skinsen | 0.487 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.895 |
| Bcf | 2.227 |
| Igc50 | 4.985 |
| Lc50 | 5.659 |
| Lc50dm | 5.184 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.969 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.595 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.175 |
| Sr-are | 0.783 |
| Sr-atad5 | 0.798 |
| Sr-hse | 0.555 |
| Sr-mmp | 0.57 |
| Sr-p53 | 0.377 |
| Vol | 406.941 |
| Dense | 0.947 |
| Flex | 18 |
| Nstereo | 0.5 |
| 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 | 0.439 |
| Fsp3 | 2.839 |
| Mce-18 | 0.591 |
| Natural product-likeness | 39.829 |
| Alarm nmr | -0.599 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |