| General Information | |
|---|---|
| ZINC ID | ZINC000040380321 |
| Molecular Weight (Da) | 375 |
| SMILES | O=C(N/N=C1C(=O)N(CCC2CCCCC2)c2ccccc21)c1ccccc1 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.034 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.675 |
| Activity (Ki) in nM | 58.884 |
| Polar Surface Area (PSA) | 61.77 |
| 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 | 1.01307284 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 2.95 |
| Xlogp3 | 5.99 |
| Wlogp | 3.76 |
| Mlogp | 3.49 |
| Silicos-it log p | 4.22 |
| Consensus log p | 4.08 |
| Esol log s | -5.86 |
| Esol solubility (mg/ml) | 5.15E-04 |
| Esol solubility (mol/l) | 1.37E-06 |
| Esol class | Moderately |
| Ali log s | -7.06 |
| Ali solubility (mg/ml) | 3.24E-05 |
| Ali solubility (mol/l) | 8.63E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.91 |
| Silicos-it solubility (mg/ml) | 4.60E-05 |
| Silicos-it solubility (mol/l) | 1.22E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.34 |
| 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 | 2 |
| Synthetic accessibility | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.802 |
| Logd | 4.45 |
| Logp | 5.726 |
| F (20%) | 0.135 |
| F (30%) | 0.339 |
| Mdck | 1.80E-05 |
| Ppb | 1.0016 |
| Vdss | 1.741 |
| Fu | 0.0074 |
| Cyp1a2-inh | 0.512 |
| Cyp1a2-sub | 0.187 |
| Cyp2c19-inh | 0.909 |
| Cyp2c19-sub | 0.125 |
| Cl | 1.265 |
| T12 | 0.103 |
| H-ht | 0.534 |
| Dili | 0.594 |
| Roa | 0.1 |
| Fdamdd | 0.824 |
| Skinsen | 0.384 |
| Ec | 0.003 |
| Ei | 0.038 |
| Respiratory | 0.85 |
| Bcf | 1.655 |
| Igc50 | 4.922 |
| Lc50 | 5.693 |
| Lc50dm | 4.674 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.969 |
| Nr-aromatase | 0.035 |
| Nr-er | 0.79 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.352 |
| Sr-are | 0.706 |
| Sr-atad5 | 0.677 |
| Sr-hse | 0.168 |
| Sr-mmp | 0.709 |
| Sr-p53 | 0.057 |
| Vol | 398.981 |
| Dense | 0.94 |
| Flex | 24 |
| Nstereo | 0.25 |
| 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 | 0.536 |
| Fsp3 | 2.568 |
| Mce-18 | 0.348 |
| Natural product-likeness | 47.742 |
| Alarm nmr | -0.74 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |