| General Information | |
|---|---|
| ZINC ID | ZINC000013742591 |
| Molecular Weight (Da) | 399 |
| SMILES | Cc1c(C(=O)c2ccc3ccccc3n2)c2ccccc2n1CCN1CCOCC1 |
| Molecular Formula | C25N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.04 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.23 |
| Activity (Ki) in nM | 331.131 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 1.01573097 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.56 |
| Xlogp3 | 3.94 |
| Wlogp | 3.68 |
| Mlogp | 2.1 |
| Silicos-it log p | 4.55 |
| Consensus log p | 3.57 |
| Esol log s | -4.94 |
| Esol solubility (mg/ml) | 0.00461 |
| Esol solubility (mol/l) | 0.0000115 |
| Esol class | Moderately |
| Ali log s | -4.63 |
| Ali solubility (mg/ml) | 0.00927 |
| Ali solubility (mol/l) | 0.0000232 |
| Ali class | Moderately |
| Silicos-it logsw | -7.53 |
| Silicos-it solubility (mg/ml) | 0.0000117 |
| Silicos-it solubility (mol/l) | 2.94E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 2 |
| Synthetic accessibility | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.26 |
| Logd | 3.675 |
| Logp | 4.105 |
| F (20%) | 0.585 |
| F (30%) | 0.976 |
| Mdck | - |
| Ppb | 96.93% |
| Vdss | 2.679 |
| Fu | 1.41% |
| Cyp1a2-inh | 0.691 |
| Cyp1a2-sub | 0.866 |
| Cyp2c19-inh | 0.589 |
| Cyp2c19-sub | 0.157 |
| Cl | 6.663 |
| T12 | 0.016 |
| H-ht | 0.882 |
| Dili | 0.892 |
| Roa | 0.58 |
| Fdamdd | 0.237 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.342 |
| Bcf | 1.899 |
| Igc50 | 4.453 |
| Lc50 | 5.818 |
| Lc50dm | 6.02 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.859 |
| Nr-aromatase | 0.48 |
| Nr-er | 0.335 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.794 |
| Sr-atad5 | 0.064 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.261 |
| Sr-p53 | 0.646 |
| Vol | 422.38 |
| Dense | 0.945 |
| Flex | 0.179 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.475 |
| Synth | 2.333 |
| Fsp3 | 0.28 |
| Mce-18 | 56.25 |
| Natural product-likeness | -1.162 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |