| General Information | |
|---|---|
| ZINC ID | ZINC000043064074 |
| Molecular Weight (Da) | 401 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2)c1-c1ccc(C2CC2)cc1 |
| Molecular Formula | C25N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.931 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 5.511 |
| Activity (Ki) in nM | 66.0693 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 1.096 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.79 |
| Xlogp3 | 5.52 |
| Wlogp | 4.41 |
| Mlogp | 4.28 |
| Silicos-it log p | 4.11 |
| Consensus log p | 4.42 |
| Esol log s | -5.82 |
| Esol solubility (mg/ml) | 0.0006 |
| Esol solubility (mol/l) | 0.0000015 |
| Esol class | Moderately |
| Ali log s | -6.33 |
| Ali solubility (mg/ml) | 0.000186 |
| Ali solubility (mol/l) | 0.00000046 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.08 |
| Silicos-it solubility (mg/ml) | 0.0000335 |
| Silicos-it solubility (mol/l) | 8.38E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.82 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.799 |
| Logd | 4.117 |
| Logp | 5.005 |
| F (20%) | 0.004 |
| F (30%) | 0.101 |
| Mdck | - |
| Ppb | 97.72% |
| Vdss | 1.306 |
| Fu | 1.93% |
| Cyp1a2-inh | 0.081 |
| Cyp1a2-sub | 0.438 |
| Cyp2c19-inh | 0.777 |
| Cyp2c19-sub | 0.832 |
| Cl | 4.17 |
| T12 | 0.027 |
| H-ht | 0.864 |
| Dili | 0.91 |
| Roa | 0.95 |
| Fdamdd | 0.703 |
| Skinsen | 0.074 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.891 |
| Bcf | 1.758 |
| Igc50 | 4.655 |
| Lc50 | 5.474 |
| Lc50dm | 5.676 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.82 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.814 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.522 |
| Sr-are | 0.856 |
| Sr-atad5 | 0.107 |
| Sr-hse | 0.512 |
| Sr-mmp | 0.909 |
| Sr-p53 | 0.898 |
| Vol | 427.223 |
| Dense | 0.937 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.666 |
| Synth | 2.381 |
| Fsp3 | 0.36 |
| Mce-18 | 61.765 |
| Natural product-likeness | -1.067 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |