| General Information | |
|---|---|
| ZINC ID | ZINC000103262299 |
| Molecular Weight (Da) | 406 |
| SMILES | COc1ccc(-c2nn(C(=O)NC3CCCCC3)c(=O)n2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C23N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.006 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 5.953 |
| Activity (Ki) in nM | 4073.803 |
| Polar Surface Area (PSA) | 78.15 |
| 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 | 1.06204414 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.94 |
| Xlogp3 | 4.53 |
| Wlogp | 3.91 |
| Mlogp | 3.93 |
| Silicos-it log p | 2.86 |
| Consensus log p | 3.83 |
| Esol log s | -5.24 |
| Esol solubility (mg/ml) | 0.00235 |
| Esol solubility (mol/l) | 0.00000579 |
| Esol class | Moderately |
| Ali log s | -5.89 |
| Ali solubility (mg/ml) | 0.00052 |
| Ali solubility (mol/l) | 0.00000128 |
| Ali class | Moderately |
| Silicos-it logsw | -6.02 |
| Silicos-it solubility (mg/ml) | 0.000386 |
| Silicos-it solubility (mol/l) | 0.00000095 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.56 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.103 |
| Logd | 4.206 |
| Logp | 4.838 |
| F (20%) | 0.017 |
| F (30%) | 0.053 |
| Mdck | 4.72E-05 |
| Ppb | 0.9457 |
| Vdss | 0.461 |
| Fu | 0.0367 |
| Cyp1a2-inh | 0.155 |
| Cyp1a2-sub | 0.857 |
| Cyp2c19-inh | 0.651 |
| Cyp2c19-sub | 0.74 |
| Cl | 5.796 |
| T12 | 0.434 |
| H-ht | 0.622 |
| Dili | 0.961 |
| Roa | 0.027 |
| Fdamdd | 0.214 |
| Skinsen | 0.3 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.397 |
| Bcf | 0.544 |
| Igc50 | 4.258 |
| Lc50 | 4.924 |
| Lc50dm | 4.442 |
| Nr-ar | 0.096 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.546 |
| Nr-aromatase | 0.782 |
| Nr-er | 0.924 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.881 |
| Sr-atad5 | 0.916 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.709 |
| Sr-p53 | 0.785 |
| Vol | 418.768 |
| Dense | 0.97 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.713 |
| Synth | 2.332 |
| Fsp3 | 0.348 |
| Mce-18 | 52.516 |
| Natural product-likeness | -1.143 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |