| General Information | |
|---|---|
| ZINC ID | ZINC000028900264 |
| Molecular Weight (Da) | 466 |
| SMILES | Cc1ccc(-c2ncc(C(=O)N[C@H](C)COc3c(C)cccc3C)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C30N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.513 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 7.014 |
| Activity (Ki) in nM | 38.9045 |
| Polar Surface Area (PSA) | 64.11 |
| 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 | 0.936 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.19 |
| Xlogp3 | 6.27 |
| Wlogp | 6.24 |
| Mlogp | 3.4 |
| Silicos-it log p | 7.29 |
| Consensus log p | 5.48 |
| Esol log s | -6.66 |
| Esol solubility (mg/ml) | 0.000103 |
| Esol solubility (mol/l) | 0.00000022 |
| Esol class | Poorly sol |
| Ali log s | -7.4 |
| Ali solubility (mg/ml) | 0.0000184 |
| Ali solubility (mol/l) | 3.95E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.19 |
| Silicos-it solubility (mg/ml) | 2.99E-09 |
| Silicos-it solubility (mol/l) | 6.41E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.274 |
| Logd | 5.067 |
| Logp | 6.821 |
| F (20%) | 0.003 |
| F (30%) | 0.088 |
| Mdck | - |
| Ppb | 100.30% |
| Vdss | 1.402 |
| Fu | 0.87% |
| Cyp1a2-inh | 0.214 |
| Cyp1a2-sub | 0.867 |
| Cyp2c19-inh | 0.691 |
| Cyp2c19-sub | 0.069 |
| Cl | 5.956 |
| T12 | 0.03 |
| H-ht | 0.933 |
| Dili | 0.983 |
| Roa | 0.088 |
| Fdamdd | 0.507 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.122 |
| Bcf | 2.768 |
| Igc50 | 4.906 |
| Lc50 | 6.078 |
| Lc50dm | 5.712 |
| Nr-ar | 0.063 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.255 |
| Nr-aromatase | 0.841 |
| Nr-er | 0.272 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.472 |
| Sr-are | 0.561 |
| Sr-atad5 | 0.519 |
| Sr-hse | 0.304 |
| Sr-mmp | 0.613 |
| Sr-p53 | 0.864 |
| Vol | 509.507 |
| Dense | 0.913 |
| Flex | 0.32 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.351 |
| Synth | 2.788 |
| Fsp3 | 0.233 |
| Mce-18 | 48 |
| Natural product-likeness | -0.931 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |