| General Information | |
|---|---|
| ZINC ID | ZINC000103243448 |
| Molecular Weight (Da) | 433 |
| SMILES | COCCn1c(-c2ccccc2Cl)nc2c(N3CCN(CCF)CC3)nc(C)nc21 |
| Molecular Formula | C21Cl1F1N6O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.934 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 3.308 |
| Activity (Ki) in nM | 4.467 |
| Polar Surface Area (PSA) | 59.31 |
| 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 | 0.87414366 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.91 |
| Xlogp3 | 3.14 |
| Wlogp | 2.85 |
| Mlogp | 2.24 |
| Silicos-it log p | 3.47 |
| Consensus log p | 3.12 |
| Esol log s | -4.41 |
| Esol solubility (mg/ml) | 1.68E-02 |
| Esol solubility (mol/l) | 3.89E-05 |
| Esol class | Moderately |
| Ali log s | -4.06 |
| Ali solubility (mg/ml) | 3.81E-02 |
| Ali solubility (mol/l) | 8.81E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.56 |
| Silicos-it solubility (mg/ml) | 1.19E-04 |
| Silicos-it solubility (mol/l) | 2.75E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.71 |
| 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 | 1 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.422 |
| Logd | 2.928 |
| Logp | 2.803 |
| F (20%) | 0.388 |
| F (30%) | 0.016 |
| Mdck | 2.89E-05 |
| Ppb | 0.8293 |
| Vdss | 1.322 |
| Fu | 0.2189 |
| Cyp1a2-inh | 0.283 |
| Cyp1a2-sub | 0.463 |
| Cyp2c19-inh | 0.354 |
| Cyp2c19-sub | 0.407 |
| Cl | 6.899 |
| T12 | 0.056 |
| H-ht | 0.954 |
| Dili | 0.927 |
| Roa | 0.683 |
| Fdamdd | 0.54 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.291 |
| Bcf | 1.225 |
| Igc50 | 2.386 |
| Lc50 | 4.165 |
| Lc50dm | 4.364 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.812 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.139 |
| Nr-er-lbd | 0.17 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.832 |
| Sr-atad5 | 0.112 |
| Sr-hse | 0.088 |
| Sr-mmp | 0.107 |
| Sr-p53 | 0.659 |
| Vol | 415.141 |
| Dense | 1.041 |
| Flex | 22 |
| Nstereo | 0.318 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 1 |
| Synth | 0.571 |
| Fsp3 | 2.621 |
| Mce-18 | 0.476 |
| Natural product-likeness | 49.677 |
| Alarm nmr | -1.787 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |