| General Information | |
|---|---|
| ZINC ID | ZINC000299829392 |
| Molecular Weight (Da) | 446 |
| SMILES | Cc1cc2c(s1)Cc1c(C(=O)NC3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2 |
| Molecular Formula | C22Cl2N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.836 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 6.088 |
| Activity (Ki) in nM | 7.244 |
| Polar Surface Area (PSA) | 75.16 |
| 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 | 1.03553772 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.54 |
| Xlogp3 | 6.35 |
| Wlogp | 6.18 |
| Mlogp | 4.66 |
| Silicos-it log p | 6.59 |
| Consensus log p | 5.66 |
| Esol log s | -6.75 |
| Esol solubility (mg/ml) | 0.0000789 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -7.72 |
| Ali solubility (mg/ml) | 0.00000853 |
| Ali solubility (mol/l) | 1.91E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.92 |
| Silicos-it solubility (mg/ml) | 0.00000537 |
| Silicos-it solubility (mol/l) | 0.00000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.51 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.458 |
| Logd | 4.823 |
| Logp | 6.285 |
| F (20%) | 0.002 |
| F (30%) | 0.007 |
| Mdck | 1.20E-05 |
| Ppb | 0.9956 |
| Vdss | 1.613 |
| Fu | 0.0171 |
| Cyp1a2-inh | 0.223 |
| Cyp1a2-sub | 0.593 |
| Cyp2c19-inh | 0.879 |
| Cyp2c19-sub | 0.457 |
| Cl | 5.143 |
| T12 | 0.014 |
| H-ht | 0.781 |
| Dili | 0.938 |
| Roa | 0.862 |
| Fdamdd | 0.845 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.544 |
| Bcf | 1.851 |
| Igc50 | 5.036 |
| Lc50 | 6.385 |
| Lc50dm | 5.538 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.07 |
| Nr-ahr | 0.916 |
| Nr-aromatase | 0.957 |
| Nr-er | 0.821 |
| Nr-er-lbd | 0.305 |
| Nr-ppar-gamma | 0.952 |
| Sr-are | 0.909 |
| Sr-atad5 | 0.344 |
| Sr-hse | 0.729 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.964 |
| Vol | 415.906 |
| Dense | 1.07 |
| Flex | 0.154 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.408 |
| Synth | 2.699 |
| Fsp3 | 0.364 |
| Mce-18 | 66.6 |
| Natural product-likeness | -1.687 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |