| General Information | |
|---|---|
| ZINC ID | ZINC000040875326 |
| Molecular Weight (Da) | 392 |
| SMILES | Clc1cnccc1-c1noc(C2CCN(c3cnc4ccccc4c3)CC2)n1 |
| Molecular Formula | C21Cl1N5O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.639 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 3.389 |
| Activity (Ki) in nM | 23.988 |
| Polar Surface Area (PSA) | 67.94 |
| 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 | 1.08617293 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.46 |
| Xlogp3 | 4.02 |
| Wlogp | 4.34 |
| Mlogp | 2.85 |
| Silicos-it log p | 3.95 |
| Consensus log p | 3.72 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 0.00272 |
| Esol solubility (mol/l) | 0.00000693 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 0.00278 |
| Ali solubility (mol/l) | 0.00000709 |
| Ali class | Moderately |
| Silicos-it logsw | -7.87 |
| Silicos-it solubility (mg/ml) | 0.00000529 |
| Silicos-it solubility (mol/l) | 1.35E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.84 |
| 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 | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.609 |
| Logd | 3.739 |
| Logp | 4.415 |
| F (20%) | 0.009 |
| F (30%) | 0.185 |
| Mdck | 2.92E-05 |
| Ppb | 0.9735 |
| Vdss | 3.73 |
| Fu | 0.0238 |
| Cyp1a2-inh | 0.989 |
| Cyp1a2-sub | 0.238 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.071 |
| Cl | 3.014 |
| T12 | 0.126 |
| H-ht | 0.989 |
| Dili | 0.988 |
| Roa | 0.757 |
| Fdamdd | 0.745 |
| Skinsen | 0.935 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.909 |
| Bcf | 2.213 |
| Igc50 | 4.059 |
| Lc50 | 4.314 |
| Lc50dm | 4.562 |
| Nr-ar | 0.31 |
| Nr-ar-lbd | 0.372 |
| Nr-ahr | 0.951 |
| Nr-aromatase | 0.915 |
| Nr-er | 0.447 |
| Nr-er-lbd | 0.402 |
| Nr-ppar-gamma | 0.035 |
| Sr-are | 0.92 |
| Sr-atad5 | 0.966 |
| Sr-hse | 0.857 |
| Sr-mmp | 0.45 |
| Sr-p53 | 0.906 |
| Vol | 381.61 |
| Dense | 1.025 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.503 |
| Synth | 2.459 |
| Fsp3 | 0.238 |
| Mce-18 | 57.231 |
| Natural product-likeness | -1.849 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |