| General Information | |
|---|---|
| ZINC ID | ZINC000045284260 |
| Molecular Weight (Da) | 354 |
| SMILES | CC1(C)C(C(=O)c2cn(CCN3CCNCC3)c3ccccc23)C1(C)C |
| Molecular Formula | C22N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.546 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 3.076 |
| Activity (Ki) in nM | 2187.762 |
| Polar Surface Area (PSA) | 37.27 |
| 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 | 0.94282364 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.78 |
| Xlogp3 | 3.12 |
| Wlogp | 2.65 |
| Mlogp | 2.45 |
| Silicos-it log p | 3.85 |
| Consensus log p | 3.17 |
| Esol log s | -3.92 |
| Esol solubility (mg/ml) | 4.22E-02 |
| Esol solubility (mol/l) | 1.19E-04 |
| Esol class | Soluble |
| Ali log s | -3.57 |
| Ali solubility (mg/ml) | 9.48E-02 |
| Ali solubility (mol/l) | 2.68E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.8 |
| Silicos-it solubility (mg/ml) | 5.64E-04 |
| Silicos-it solubility (mol/l) | 1.60E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.24 |
| 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 | 1 |
| Synthetic accessibility | 2.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.56 |
| Logd | 3.614 |
| Logp | 3.679 |
| F (20%) | 0.083 |
| F (30%) | 0.045 |
| Mdck | 1.36E-05 |
| Ppb | 0.7506 |
| Vdss | 2.609 |
| Fu | 0.3808 |
| Cyp1a2-inh | 0.151 |
| Cyp1a2-sub | 0.113 |
| Cyp2c19-inh | 0.205 |
| Cyp2c19-sub | 0.942 |
| Cl | 5.892 |
| T12 | 0.023 |
| H-ht | 0.582 |
| Dili | 0.643 |
| Roa | 0.733 |
| Fdamdd | 0.451 |
| Skinsen | 0.725 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.898 |
| Bcf | 0.973 |
| Igc50 | 3.737 |
| Lc50 | 5.004 |
| Lc50dm | 5.621 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.025 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.093 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.35 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.019 |
| Sr-p53 | 0.019 |
| Vol | 383.441 |
| Dense | 0.921 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.837 |
| Fsp3 | 2.611 |
| Mce-18 | 0.591 |
| Natural product-likeness | 60 |
| Alarm nmr | -0.781 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |