| General Information | |
|---|---|
| ZINC ID | ZINC000034891562 |
| Molecular Weight (Da) | 502 |
| SMILES | O=C(NCCO)C1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)CC1 |
| Molecular Formula | C25Cl1N5O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.621 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 1.892 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 105.65 |
| 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 | 0.594 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.56 |
| Ilogp | 4.02 |
| Xlogp3 | 2 |
| Wlogp | 2.56 |
| Mlogp | 1.24 |
| Silicos-it log p | 3.23 |
| Consensus log p | 2.61 |
| Esol log s | -3.91 |
| Esol solubility (mg/ml) | 0.0611 |
| Esol solubility (mol/l) | 0.000122 |
| Esol class | Soluble |
| Ali log s | -3.85 |
| Ali solubility (mg/ml) | 0.0717 |
| Ali solubility (mol/l) | 0.000143 |
| Ali class | Soluble |
| Silicos-it logsw | -6.32 |
| Silicos-it solubility (mg/ml) | 0.000242 |
| Silicos-it solubility (mol/l) | 0.00000048 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.94 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.104 |
| Logd | 2.731 |
| Logp | 1.698 |
| F (20%) | 0.007 |
| F (30%) | 0.884 |
| Mdck | 9.35E-06 |
| Ppb | 0.886 |
| Vdss | 2.356 |
| Fu | 0.1158 |
| Cyp1a2-inh | 0.07 |
| Cyp1a2-sub | 0.121 |
| Cyp2c19-inh | 0.739 |
| Cyp2c19-sub | 0.07 |
| Cl | 9.237 |
| T12 | 0.101 |
| H-ht | 0.931 |
| Dili | 0.943 |
| Roa | 0.914 |
| Fdamdd | 0.939 |
| Skinsen | 0.129 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.822 |
| Bcf | 0.507 |
| Igc50 | 2.257 |
| Lc50 | 2.752 |
| Lc50dm | 3.617 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.039 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.29 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.775 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.167 |
| Sr-mmp | 0.025 |
| Sr-p53 | 0.08 |
| Vol | 485.074 |
| Dense | 1.033 |
| Flex | 0.321 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.488 |
| Synth | 2.789 |
| Fsp3 | 0.56 |
| Mce-18 | 65.333 |
| Natural product-likeness | -1.798 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |