| General Information | |
|---|---|
| ZINC ID | ZINC000029054048 |
| Molecular Weight (Da) | 372 |
| SMILES | COc1ccc([C@@H]2[C@@H](CCCc3cccnc3)C(=O)N2c2ccccc2)cc1 |
| Molecular Formula | C24N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.239 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 4.399 |
| Activity (Ki) in nM | 1096.478 |
| Polar Surface Area (PSA) | 42.43 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.91647893 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.79 |
| Xlogp3 | 4.31 |
| Wlogp | 4.11 |
| Mlogp | 4.01 |
| Silicos-it log p | 4.64 |
| Consensus log p | 4.17 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 0.00493 |
| Esol solubility (mol/l) | 0.0000132 |
| Esol class | Moderately |
| Ali log s | -4.91 |
| Ali solubility (mg/ml) | 0.00453 |
| Ali solubility (mol/l) | 0.0000122 |
| Ali class | Moderately |
| Silicos-it logsw | -7.94 |
| Silicos-it solubility (mg/ml) | 0.00000429 |
| Silicos-it solubility (mol/l) | 1.15E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| 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 | 3.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.322 |
| Logd | 3.779 |
| Logp | 4.126 |
| F (20%) | 0.962 |
| F (30%) | 0.061 |
| Mdck | 2.24E-05 |
| Ppb | 0.9648 |
| Vdss | 1.605 |
| Fu | 0.0217 |
| Cyp1a2-inh | 0.535 |
| Cyp1a2-sub | 0.845 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.64 |
| Cl | 8.366 |
| T12 | 0.388 |
| H-ht | 0.227 |
| Dili | 0.976 |
| Roa | 0.211 |
| Fdamdd | 0.849 |
| Skinsen | 0.579 |
| Ec | 0.003 |
| Ei | 0.045 |
| Respiratory | 0.41 |
| Bcf | 2.773 |
| Igc50 | 4.568 |
| Lc50 | 5.722 |
| Lc50dm | 5.312 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.077 |
| Nr-aromatase | 0.97 |
| Nr-er | 0.78 |
| Nr-er-lbd | 0.198 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.649 |
| Sr-atad5 | 0.393 |
| Sr-hse | 0.511 |
| Sr-mmp | 0.696 |
| Sr-p53 | 0.057 |
| Vol | 402.644 |
| Dense | 0.924 |
| Flex | 0.304 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.559 |
| Synth | 2.824 |
| Fsp3 | 0.25 |
| Mce-18 | 62.667 |
| Natural product-likeness | -0.251 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |