| General Information | |
|---|---|
| ZINC ID | ZINC000035920709 |
| Molecular Weight (Da) | 444 |
| SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(-c2ccc(Cl)c(Cl)c2)c2c1CCCC2 |
| Molecular Formula | C24Cl2N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.49 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 6.215 |
| Activity (Ki) in nM | 37.1535 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.077 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.58 |
| Ilogp | 4.12 |
| Xlogp3 | 6.66 |
| Wlogp | 5.76 |
| Mlogp | 5.27 |
| Silicos-it log p | 5.34 |
| Consensus log p | 5.43 |
| Esol log s | -6.8 |
| Esol solubility (mg/ml) | 0.0000707 |
| Esol solubility (mol/l) | 0.00000015 |
| Esol class | Poorly sol |
| Ali log s | -7.45 |
| Ali solubility (mg/ml) | 0.0000159 |
| Ali solubility (mol/l) | 3.57E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 0.0000271 |
| Silicos-it solubility (mol/l) | 0.00000006 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.28 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.025 |
| Logd | 5.134 |
| Logp | 6.579 |
| F (20%) | 0.001 |
| F (30%) | 0.027 |
| Mdck | - |
| Ppb | 94.90% |
| Vdss | 1.53 |
| Fu | 1.02% |
| Cyp1a2-inh | 0.309 |
| Cyp1a2-sub | 0.157 |
| Cyp2c19-inh | 0.815 |
| Cyp2c19-sub | 0.133 |
| Cl | 2.735 |
| T12 | 0.011 |
| H-ht | 0.551 |
| Dili | 0.491 |
| Roa | 0.842 |
| Fdamdd | 0.705 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.882 |
| Bcf | 3.339 |
| Igc50 | 5.052 |
| Lc50 | 6.102 |
| Lc50dm | 6.112 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.912 |
| Nr-aromatase | 0.926 |
| Nr-er | 0.428 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.538 |
| Sr-are | 0.843 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.911 |
| Sr-mmp | 0.916 |
| Sr-p53 | 0.955 |
| Vol | 428.705 |
| Dense | 1.034 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.655 |
| Synth | 3.745 |
| Fsp3 | 0.583 |
| Mce-18 | 87.579 |
| Natural product-likeness | -1.62 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |