| General Information | |
|---|---|
| ZINC ID | ZINC000013979849 |
| Molecular Weight (Da) | 424 |
| SMILES | Cc1ccc(-c2ncc(C(=O)NCCOc3ccccc3)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C27N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.013 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.664 |
| Activity (Ki) in nM | 630.957 |
| 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 | 0.96225976 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.15 |
| Ilogp | 4.4 |
| Xlogp3 | 5.11 |
| Wlogp | 5.24 |
| Mlogp | 2.81 |
| Silicos-it log p | 5.99 |
| Consensus log p | 4.71 |
| Esol log s | -5.71 |
| Esol solubility (mg/ml) | 0.000822 |
| Esol solubility (mol/l) | 0.00000194 |
| Esol class | Moderately |
| Ali log s | -6.2 |
| Ali solubility (mg/ml) | 0.000267 |
| Ali solubility (mol/l) | 0.00000063 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.43 |
| Silicos-it solubility (mg/ml) | 1.58E-08 |
| Silicos-it solubility (mol/l) | 3.72E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.26 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.617 |
| Logd | 4.589 |
| Logp | 5.303 |
| F (20%) | 0.546 |
| F (30%) | 0.364 |
| Mdck | - |
| Ppb | 99.98% |
| Vdss | 1.984 |
| Fu | 0.75% |
| Cyp1a2-inh | 0.355 |
| Cyp1a2-sub | 0.178 |
| Cyp2c19-inh | 0.865 |
| Cyp2c19-sub | 0.065 |
| Cl | 8.63 |
| T12 | 0.06 |
| H-ht | 0.724 |
| Dili | 0.986 |
| Roa | 0.168 |
| Fdamdd | 0.258 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.056 |
| Respiratory | 0.144 |
| Bcf | 1.901 |
| Igc50 | 4.801 |
| Lc50 | 5.61 |
| Lc50dm | 5.694 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.124 |
| Nr-ahr | 0.855 |
| Nr-aromatase | 0.895 |
| Nr-er | 0.826 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.816 |
| Sr-are | 0.891 |
| Sr-atad5 | 0.898 |
| Sr-hse | 0.662 |
| Sr-mmp | 0.701 |
| Sr-p53 | 0.932 |
| Vol | 457.619 |
| Dense | 0.925 |
| Flex | 0.32 |
| 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 | 0.413 |
| Synth | 2.088 |
| Fsp3 | 0.148 |
| Mce-18 | 21 |
| Natural product-likeness | -1.006 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |