| General Information | |
|---|---|
| ZINC ID | ZINC000028900251 |
| Molecular Weight (Da) | 436 |
| SMILES | Cc1ccc(-c2ncc(C(=O)N[C@H](C)CCc3ccccc3)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C29N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.847 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 6.77 |
| Activity (Ki) in nM | 5.0119 |
| Polar Surface Area (PSA) | 54.88 |
| 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 | 0.909 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.68 |
| Xlogp3 | 6.19 |
| Wlogp | 6.18 |
| Mlogp | 3.76 |
| Silicos-it log p | 7.08 |
| Consensus log p | 5.38 |
| Esol log s | -6.45 |
| Esol solubility (mg/ml) | 0.000154 |
| Esol solubility (mol/l) | 0.00000035 |
| Esol class | Poorly sol |
| Ali log s | -7.13 |
| Ali solubility (mg/ml) | 0.0000325 |
| Ali solubility (mol/l) | 7.46E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.11 |
| Silicos-it solubility (mg/ml) | 3.36E-09 |
| Silicos-it solubility (mol/l) | 7.71E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.56 |
| 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 | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.687 |
| Logd | 5.068 |
| Logp | 6.5 |
| F (20%) | 0.183 |
| F (30%) | 0.072 |
| Mdck | - |
| Ppb | 99.42% |
| Vdss | 1.664 |
| Fu | 0.78% |
| Cyp1a2-inh | 0.302 |
| Cyp1a2-sub | 0.4 |
| Cyp2c19-inh | 0.778 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.54 |
| T12 | 0.038 |
| H-ht | 0.967 |
| Dili | 0.983 |
| Roa | 0.435 |
| Fdamdd | 0.769 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.106 |
| Bcf | 2.561 |
| Igc50 | 4.974 |
| Lc50 | 5.892 |
| Lc50dm | 5.689 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.1 |
| Nr-aromatase | 0.812 |
| Nr-er | 0.403 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.9 |
| Sr-are | 0.563 |
| Sr-atad5 | 0.655 |
| Sr-hse | 0.437 |
| Sr-mmp | 0.692 |
| Sr-p53 | 0.868 |
| Vol | 483.421 |
| Dense | 0.9 |
| 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 | 0.377 |
| Synth | 2.579 |
| Fsp3 | 0.207 |
| Mce-18 | 44 |
| Natural product-likeness | -0.809 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |