| General Information | |
|---|---|
| ZINC ID | ZINC000084672375 |
| Molecular Weight (Da) | 426 |
| SMILES | C[C@@H](O)c1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12 |
| Molecular Formula | C24Cl1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.517 |
| HBA | 2 |
| HBD | 3 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.666 |
| Activity (Ki) in nM | 8511.38 |
| Polar Surface Area (PSA) | 68.36 |
| 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 | 0.95929861 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.26 |
| Xlogp3 | 4.73 |
| Wlogp | 4.13 |
| Mlogp | 3.23 |
| Silicos-it log p | 5.25 |
| Consensus log p | 4.12 |
| Esol log s | -5.37 |
| Esol solubility (mg/ml) | 0.00182 |
| Esol solubility (mol/l) | 0.00000428 |
| Esol class | Moderately |
| Ali log s | -5.9 |
| Ali solubility (mg/ml) | 0.000542 |
| Ali solubility (mol/l) | 0.00000127 |
| Ali class | Moderately |
| Silicos-it logsw | -7.71 |
| Silicos-it solubility (mg/ml) | 0.00000831 |
| Silicos-it solubility (mol/l) | 1.95E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.947 |
| Logd | 3.696 |
| Logp | 4.78 |
| F (20%) | 0.027 |
| F (30%) | 0.538 |
| Mdck | - |
| Ppb | 97.77% |
| Vdss | 1.467 |
| Fu | 1.18% |
| Cyp1a2-inh | 0.892 |
| Cyp1a2-sub | 0.552 |
| Cyp2c19-inh | 0.941 |
| Cyp2c19-sub | 0.092 |
| Cl | 3.281 |
| T12 | 0.161 |
| H-ht | 0.943 |
| Dili | 0.232 |
| Roa | 0.334 |
| Fdamdd | 0.951 |
| Skinsen | 0.923 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.852 |
| Bcf | 0.833 |
| Igc50 | 4.75 |
| Lc50 | 5.779 |
| Lc50dm | 6.155 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.918 |
| Nr-aromatase | 0.938 |
| Nr-er | 0.312 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.226 |
| Sr-are | 0.717 |
| Sr-atad5 | 0.544 |
| Sr-hse | 0.7 |
| Sr-mmp | 0.796 |
| Sr-p53 | 0.803 |
| Vol | 434.124 |
| Dense | 0.979 |
| Flex | 0.304 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.529 |
| Synth | 2.793 |
| Fsp3 | 0.375 |
| Mce-18 | 72.667 |
| Natural product-likeness | -0.948 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |