| General Information | |
|---|---|
| ZINC ID | ZINC000028900277 |
| Molecular Weight (Da) | 347 |
| SMILES | Cc1ccc(-c2ncc(C(=O)NCCO)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C21N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.753 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 3.492 |
| Activity (Ki) in nM | 8511.38 |
| Polar Surface Area (PSA) | 75.11 |
| 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 | 0.8751195 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.27 |
| Xlogp3 | 2.94 |
| Wlogp | 3.15 |
| Mlogp | 1.5 |
| Silicos-it log p | 4.38 |
| Consensus log p | 3.05 |
| Esol log s | -3.96 |
| Esol solubility (mg/ml) | 0.0379 |
| Esol solubility (mol/l) | 0.000109 |
| Esol class | Soluble |
| Ali log s | -4.18 |
| Ali solubility (mg/ml) | 0.023 |
| Ali solubility (mol/l) | 0.0000662 |
| Ali class | Moderately |
| Silicos-it logsw | -7.66 |
| Silicos-it solubility (mg/ml) | 0.00000764 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.33 |
| 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 | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.945 |
| Logd | 3.412 |
| Logp | 3.448 |
| F (20%) | 0.028 |
| F (30%) | 0.375 |
| Mdck | - |
| Ppb | 95.78% |
| Vdss | 1.336 |
| Fu | 2.30% |
| Cyp1a2-inh | 0.415 |
| Cyp1a2-sub | 0.104 |
| Cyp2c19-inh | 0.647 |
| Cyp2c19-sub | 0.073 |
| Cl | 10.063 |
| T12 | 0.206 |
| H-ht | 0.757 |
| Dili | 0.984 |
| Roa | 0.228 |
| Fdamdd | 0.115 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.05 |
| Respiratory | 0.387 |
| Bcf | 0.632 |
| Igc50 | 3.747 |
| Lc50 | 4.232 |
| Lc50dm | 5.336 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.039 |
| Nr-ahr | 0.619 |
| Nr-aromatase | 0.883 |
| Nr-er | 0.524 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.813 |
| Sr-are | 0.586 |
| Sr-atad5 | 0.813 |
| Sr-hse | 0.255 |
| Sr-mmp | 0.327 |
| Sr-p53 | 0.919 |
| Vol | 370.309 |
| Dense | 0.937 |
| Flex | 0.316 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.743 |
| Synth | 2.075 |
| Fsp3 | 0.19 |
| Mce-18 | 17 |
| Natural product-likeness | -0.781 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |