| General Information | |
|---|---|
| ZINC ID | ZINC000299820533 |
| Molecular Weight (Da) | 380 |
| SMILES | CC(C)(CO)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1C[C@H]1C[C@@H]21 |
| Molecular Formula | C18Cl2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.239 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.545 |
| Activity (Ki) in nM | 14.454 |
| Polar Surface Area (PSA) | 67.15 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.49308043 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.55 |
| Xlogp3 | 3.2 |
| Wlogp | 3.34 |
| Mlogp | 3.16 |
| Silicos-it log p | 3.48 |
| Consensus log p | 3.35 |
| Esol log s | -4.21 |
| Esol solubility (mg/ml) | 2.35E-02 |
| Esol solubility (mol/l) | 6.18E-05 |
| Esol class | Moderately |
| Ali log s | -4.28 |
| Ali solubility (mg/ml) | 1.99E-02 |
| Ali solubility (mol/l) | 5.22E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.39 |
| Silicos-it solubility (mg/ml) | 1.54E-03 |
| Silicos-it solubility (mol/l) | 4.06E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.35 |
| 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 | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.754 |
| Logd | 3.663 |
| Logp | 3.911 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.80E-05 |
| Ppb | 0.9784 |
| Vdss | 1.631 |
| Fu | 0.019 |
| Cyp1a2-inh | 0.643 |
| Cyp1a2-sub | 0.575 |
| Cyp2c19-inh | 0.849 |
| Cyp2c19-sub | 0.882 |
| Cl | 5.597 |
| T12 | 0.252 |
| H-ht | 0.77 |
| Dili | 0.97 |
| Roa | 0.44 |
| Fdamdd | 0.891 |
| Skinsen | 0.097 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.656 |
| Bcf | 1.211 |
| Igc50 | 3.546 |
| Lc50 | 5.637 |
| Lc50dm | 4.429 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.913 |
| Nr-aromatase | 0.851 |
| Nr-er | 0.237 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.634 |
| Sr-atad5 | 0.039 |
| Sr-hse | 0.591 |
| Sr-mmp | 0.572 |
| Sr-p53 | 0.924 |
| Vol | 350.832 |
| Dense | 1.081 |
| Flex | 18 |
| Nstereo | 0.278 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.855 |
| Fsp3 | 3.502 |
| Mce-18 | 0.444 |
| Natural product-likeness | 82.692 |
| Alarm nmr | -1.04 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |