| General Information | |
|---|---|
| ZINC ID | ZINC000034342360 |
| Molecular Weight (Da) | 419 |
| SMILES | COc1ccc(Cc2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1 |
| Molecular Formula | C24N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.147 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 3.171 |
| Activity (Ki) in nM | 2818.383 |
| Polar Surface Area (PSA) | 65.55 |
| 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 | 0.97047597 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.39 |
| Xlogp3 | 3.41 |
| Wlogp | 3.24 |
| Mlogp | 2.25 |
| Silicos-it log p | 3.9 |
| Consensus log p | 3.44 |
| Esol log s | -4.6 |
| Esol solubility (mg/ml) | 1.06E-02 |
| Esol solubility (mol/l) | 2.52E-05 |
| Esol class | Moderately |
| Ali log s | -4.47 |
| Ali solubility (mg/ml) | 1.43E-02 |
| Ali solubility (mol/l) | 3.42E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.39 |
| Silicos-it solubility (mg/ml) | 1.69E-05 |
| Silicos-it solubility (mol/l) | 4.04E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.43 |
| 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 | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.268 |
| Logd | 3.631 |
| Logp | 3.762 |
| F (20%) | 0.002 |
| F (30%) | 0.115 |
| Mdck | 2.16E-05 |
| Ppb | 0.9565 |
| Vdss | 2.396 |
| Fu | 0.0318 |
| Cyp1a2-inh | 0.313 |
| Cyp1a2-sub | 0.56 |
| Cyp2c19-inh | 0.836 |
| Cyp2c19-sub | 0.109 |
| Cl | 9.474 |
| T12 | 0.16 |
| H-ht | 0.752 |
| Dili | 0.971 |
| Roa | 0.436 |
| Fdamdd | 0.062 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.464 |
| Bcf | 1.344 |
| Igc50 | 3.401 |
| Lc50 | 3.729 |
| Lc50dm | 3.795 |
| Nr-ar | 0.058 |
| Nr-ar-lbd | 0.049 |
| Nr-ahr | 0.769 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.819 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.88 |
| Sr-atad5 | 0.291 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.087 |
| Sr-p53 | 0.046 |
| Vol | 427.507 |
| Dense | 0.978 |
| Flex | 27 |
| Nstereo | 0.259 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.457 |
| Fsp3 | 2.377 |
| Mce-18 | 0.333 |
| Natural product-likeness | 54 |
| Alarm nmr | -1.683 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |