| General Information | |
|---|---|
| ZINC ID | ZINC000045260922 |
| Molecular Weight (Da) | 267 |
| SMILES | Cc1cccnc1-c1ccc(N2CCCCCC2)nc1 |
| Molecular Formula | C17N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 83.034 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 4.039 |
| Activity (Ki) in nM | 794.328 |
| Polar Surface Area (PSA) | 29.02 |
| 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 | 0.86874628 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 2.9 |
| Xlogp3 | 3.47 |
| Wlogp | 3.45 |
| Mlogp | 2.56 |
| Silicos-it log p | 3.73 |
| Consensus log p | 3.22 |
| Esol log s | -4 |
| Esol solubility (mg/ml) | 2.70E-02 |
| Esol solubility (mol/l) | 1.01E-04 |
| Esol class | Soluble |
| Ali log s | -3.76 |
| Ali solubility (mg/ml) | 4.63E-02 |
| Ali solubility (mol/l) | 1.73E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.56 |
| Silicos-it solubility (mg/ml) | 7.35E-04 |
| Silicos-it solubility (mol/l) | 2.75E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.47 |
| 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 | 0 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.583 |
| Logd | 3.349 |
| Logp | 4.371 |
| F (20%) | 0.074 |
| F (30%) | 0.279 |
| Mdck | 1.62E-05 |
| Ppb | 0.9361 |
| Vdss | 2.592 |
| Fu | 0.0535 |
| Cyp1a2-inh | 0.941 |
| Cyp1a2-sub | 0.793 |
| Cyp2c19-inh | 0.75 |
| Cyp2c19-sub | 0.126 |
| Cl | 5.087 |
| T12 | 0.145 |
| H-ht | 0.507 |
| Dili | 0.861 |
| Roa | 0.511 |
| Fdamdd | 0.245 |
| Skinsen | 0.781 |
| Ec | 0.005 |
| Ei | 0.742 |
| Respiratory | 0.966 |
| Bcf | 2.247 |
| Igc50 | 4.495 |
| Lc50 | 4.734 |
| Lc50dm | 5.422 |
| Nr-ar | 0.26 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.342 |
| Nr-aromatase | 0.892 |
| Nr-er | 0.454 |
| Nr-er-lbd | 0.211 |
| Nr-ppar-gamma | 0.041 |
| Sr-are | 0.571 |
| Sr-atad5 | 0.843 |
| Sr-hse | 0.62 |
| Sr-mmp | 0.221 |
| Sr-p53 | 0.704 |
| Vol | 294.09 |
| Dense | 0.908 |
| Flex | 19 |
| Nstereo | 0.105 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.828 |
| Fsp3 | 1.995 |
| Mce-18 | 0.412 |
| Natural product-likeness | 35 |
| Alarm nmr | -1.591 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |