| General Information | |
|---|---|
| ZINC ID | ZINC000028648892 |
| Molecular Weight (Da) | 418 |
| SMILES | COc1ccc(-c2ncc(C(=O)NC3CCCCC3)nc2-c2ccc(OC)cc2)cc1 |
| Molecular Formula | C25N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.318 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 4.885 |
| Activity (Ki) in nM | 7.9433 |
| Polar Surface Area (PSA) | 73.34 |
| 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 | 0.971 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.4 |
| Xlogp3 | 4.64 |
| Wlogp | 4.89 |
| Mlogp | 2.07 |
| Silicos-it log p | 4.83 |
| Consensus log p | 4.17 |
| Esol log s | -5.32 |
| Esol solubility (mg/ml) | 0.002 |
| Esol solubility (mol/l) | 0.00000479 |
| Esol class | Moderately |
| Ali log s | -5.91 |
| Ali solubility (mg/ml) | 0.000518 |
| Ali solubility (mol/l) | 0.00000124 |
| Ali class | Moderately |
| Silicos-it logsw | -8.29 |
| Silicos-it solubility (mg/ml) | 0.00000217 |
| Silicos-it solubility (mol/l) | 5.19E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.55 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.619 |
| Logd | 4.237 |
| Logp | 5.002 |
| F (20%) | 0.011 |
| F (30%) | 0.914 |
| Mdck | - |
| Ppb | 97.75% |
| Vdss | 2.102 |
| Fu | 0.86% |
| Cyp1a2-inh | 0.356 |
| Cyp1a2-sub | 0.84 |
| Cyp2c19-inh | 0.623 |
| Cyp2c19-sub | 0.086 |
| Cl | 6.725 |
| T12 | 0.049 |
| H-ht | 0.799 |
| Dili | 0.966 |
| Roa | 0.694 |
| Fdamdd | 0.605 |
| Skinsen | 0.18 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.606 |
| Bcf | 1.952 |
| Igc50 | 4.886 |
| Lc50 | 5.793 |
| Lc50dm | 5.976 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.185 |
| Nr-ahr | 0.292 |
| Nr-aromatase | 0.883 |
| Nr-er | 0.592 |
| Nr-er-lbd | 0.368 |
| Nr-ppar-gamma | 0.909 |
| Sr-are | 0.902 |
| Sr-atad5 | 0.926 |
| Sr-hse | 0.688 |
| Sr-mmp | 0.787 |
| Sr-p53 | 0.967 |
| Vol | 439.727 |
| Dense | 0.949 |
| Flex | 0.28 |
| 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 | 0.618 |
| Synth | 2.137 |
| Fsp3 | 0.32 |
| Mce-18 | 49.636 |
| Natural product-likeness | -0.748 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |