| General Information | |
|---|---|
| ZINC ID | ZINC000028648871 |
| Molecular Weight (Da) | 419 |
| SMILES | COc1ccc(-c2ncc(C(=O)NN3CCCCC3)nc2-c2ccc(OC)cc2)cc1 |
| Molecular Formula | C24N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.04 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 4.059 |
| Activity (Ki) in nM | 20.893 |
| Polar Surface Area (PSA) | 76.58 |
| 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 | 0.759 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.06 |
| Xlogp3 | 3.91 |
| Wlogp | 3.58 |
| Mlogp | 1.88 |
| Silicos-it log p | 3.71 |
| Consensus log p | 3.43 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 0.0057 |
| Esol solubility (mol/l) | 0.0000136 |
| Esol class | Moderately |
| Ali log s | -5.22 |
| Ali solubility (mg/ml) | 0.00254 |
| Ali solubility (mol/l) | 0.00000607 |
| Ali class | Moderately |
| Silicos-it logsw | -7.57 |
| Silicos-it solubility (mg/ml) | 0.0000112 |
| Silicos-it solubility (mol/l) | 2.68E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| 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 | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.549 |
| Logd | 3.271 |
| Logp | 3.569 |
| F (20%) | 0.003 |
| F (30%) | 0.052 |
| Mdck | - |
| Ppb | 97.75% |
| Vdss | 1.306 |
| Fu | 1.48% |
| Cyp1a2-inh | 0.153 |
| Cyp1a2-sub | 0.932 |
| Cyp2c19-inh | 0.527 |
| Cyp2c19-sub | 0.675 |
| Cl | 9.671 |
| T12 | 0.076 |
| H-ht | 0.949 |
| Dili | 0.979 |
| Roa | 0.617 |
| Fdamdd | 0.36 |
| Skinsen | 0.111 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.886 |
| Bcf | 1.745 |
| Igc50 | 4.409 |
| Lc50 | 5.578 |
| Lc50dm | 5.833 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.05 |
| Nr-ahr | 0.722 |
| Nr-aromatase | 0.922 |
| Nr-er | 0.71 |
| Nr-er-lbd | 0.105 |
| Nr-ppar-gamma | 0.841 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.848 |
| Sr-hse | 0.449 |
| Sr-mmp | 0.718 |
| Sr-p53 | 0.949 |
| Vol | 433.427 |
| Dense | 0.965 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.653 |
| Synth | 2.315 |
| Fsp3 | 0.292 |
| Mce-18 | 48.774 |
| Natural product-likeness | -0.79 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |