| General Information | |
|---|---|
| ZINC ID | ZINC000040429718 |
| Molecular Weight (Da) | 431 |
| SMILES | O=C(Nc1cccc2ccccc12)N1Cc2ccccc2N(CCN2CCOCC2)C1=O |
| Molecular Formula | C25N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.923 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 4.82 |
| Activity (Ki) in nM | 21.878 |
| Polar Surface Area (PSA) | 65.12 |
| 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 | 1.02216172 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.26 |
| Xlogp3 | 2.95 |
| Wlogp | 2.66 |
| Mlogp | 3 |
| Silicos-it log p | 2.3 |
| Consensus log p | 2.83 |
| Esol log s | -4.34 |
| Esol solubility (mg/ml) | 1.96E-02 |
| Esol solubility (mol/l) | 4.55E-05 |
| Esol class | Moderately |
| Ali log s | -3.98 |
| Ali solubility (mg/ml) | 4.51E-02 |
| Ali solubility (mol/l) | 1.05E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 1.10E-04 |
| Silicos-it solubility (mol/l) | 2.55E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.83 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.078 |
| Logd | 3.437 |
| Logp | 3.904 |
| F (20%) | 0.266 |
| F (30%) | 0.519 |
| Mdck | 4.00E-05 |
| Ppb | 0.9447 |
| Vdss | 1.331 |
| Fu | 0.0256 |
| Cyp1a2-inh | 0.397 |
| Cyp1a2-sub | 0.618 |
| Cyp2c19-inh | 0.832 |
| Cyp2c19-sub | 0.89 |
| Cl | 8.105 |
| T12 | 0.099 |
| H-ht | 0.884 |
| Dili | 0.979 |
| Roa | 0.831 |
| Fdamdd | 0.053 |
| Skinsen | 0.835 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.943 |
| Bcf | 0.771 |
| Igc50 | 2.263 |
| Lc50 | 3.641 |
| Lc50dm | 3.405 |
| Nr-ar | 0.796 |
| Nr-ar-lbd | 0.349 |
| Nr-ahr | 0.837 |
| Nr-aromatase | 0.493 |
| Nr-er | 0.509 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.049 |
| Sr-are | 0.678 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.029 |
| Sr-mmp | 0.453 |
| Sr-p53 | 0.436 |
| Vol | 442.167 |
| Dense | 0.973 |
| Flex | 30 |
| Nstereo | 0.2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 6 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.676 |
| Fsp3 | 2.448 |
| Mce-18 | 0.28 |
| Natural product-likeness | 57.812 |
| Alarm nmr | -1.433 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 6 |
| Gsk | Rejected |
| Goldentriangle | Rejected |