| General Information | |
|---|---|
| ZINC ID | AM10257 |
| Molecular Weight (Da) | 421 |
| SMILES | OCCCCCn1nc(c(c1c1ccccc1)C)C(=O)NC12CC3CC(C2)CC(C1)C3 |
| Molecular Formula | C26H35N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.24 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 4.72 |
| Activity (Ki) in nM | 0.076 |
| Polar Surface Area (PSA) | 67.15 |
| 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 | 1.01580917 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.32 |
| Xlogp3 | 4.86 |
| Wlogp | 4.72 |
| Mlogp | 3.63 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.45 |
| Esol log s | -5.18 |
| Esol solubility (mg/ml) | 2.76E-03 |
| Esol solubility (mol/l) | 6.54E-06 |
| Esol class | Moderately |
| Ali log s | -6 |
| Ali solubility (mg/ml) | 4.17E-04 |
| Ali solubility (mol/l) | 9.90E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.73 |
| Silicos-it solubility (mg/ml) | 7.81E-05 |
| Silicos-it solubility (mol/l) | 1.85E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| 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 | 3 |
| Synthetic accessibility | 5.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.432 |
| Logd | 4.285 |
| Logp | 4.527 |
| F (20%) | 0.004 |
| F (30%) | 0.127 |
| Mdck | 2.46E-05 |
| Ppb | 95.69% |
| Vdss | 1.205 |
| Fu | 1.73% |
| Cyp1a2-inh | 0.152 |
| Cyp1a2-sub | 0.119 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.067 |
| Cl | 8.303 |
| T12 | 0.017 |
| H-ht | 0.613 |
| Dili | 0.18 |
| Roa | 0.122 |
| Fdamdd | 0.266 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.641 |
| Bcf | 1.729 |
| Igc50 | 4.561 |
| Lc50 | 5.611 |
| Lc50dm | 5.965 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.107 |
| Nr-aromatase | 0.71 |
| Nr-er | 0.248 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.107 |
| Sr-are | 0.725 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.778 |
| Sr-mmp | 0.808 |
| Sr-p53 | 0.833 |
| Vol | 450.222 |
| Dense | 0.936 |
| Flex | 0.375 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.606 |
| Synth | 3.723 |
| Fsp3 | 0.615 |
| Mce-18 | 66.857 |
| Natural product-likeness | -0.778 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |