| General Information | |
|---|---|
| ZINC ID | ZINC000169312588 |
| Molecular Weight (Da) | 590 |
| SMILES | Cc1cc(-c2cc(C(=O)N[C@@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)nn2Cc2ccc(CNCCCCCCN)cc2)ccc1Cl |
| Molecular Formula | C35Cl1N5O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 174.254 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 42 |
| LogP | 7.059 |
| Activity (Ki) in nM | 257.04 |
| Polar Surface Area (PSA) | 84.97 |
| 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 | 1.16489362 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.54 |
| Ilogp | 0 |
| Xlogp3 | 6.92 |
| Wlogp | 6.96 |
| Mlogp | 4.75 |
| Silicos-it log p | 7.64 |
| Consensus log p | 5.25 |
| Esol log s | -7.23 |
| Esol solubility (mg/ml) | 3.44E-05 |
| Esol solubility (mol/l) | 5.83E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.52 |
| Ali solubility (mg/ml) | 1.80E-06 |
| Ali solubility (mol/l) | 3.04E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.71 |
| Silicos-it solubility (mg/ml) | 1.16E-09 |
| Silicos-it solubility (mol/l) | 1.97E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.99 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 6.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.68 |
| Logd | 4.62 |
| Logp | 7.324 |
| F (20%) | 0.065 |
| F (30%) | 0.035 |
| Mdck | 7.98E-06 |
| Ppb | 0.8649 |
| Vdss | 2.801 |
| Fu | 0.1165 |
| Cyp1a2-inh | 0.094 |
| Cyp1a2-sub | 0.413 |
| Cyp2c19-inh | 0.799 |
| Cyp2c19-sub | 0.31 |
| Cl | 7.835 |
| T12 | 0.01 |
| H-ht | 0.57 |
| Dili | 0.379 |
| Roa | 0.377 |
| Fdamdd | 0.971 |
| Skinsen | 0.403 |
| Ec | 0.003 |
| Ei | 0.005 |
| Respiratory | 0.863 |
| Bcf | 2.136 |
| Igc50 | 5.41 |
| Lc50 | 6.603 |
| Lc50dm | 7.082 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.013 |
| Nr-aromatase | 0.963 |
| Nr-er | 0.514 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.084 |
| Sr-are | 0.803 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.28 |
| Sr-mmp | 0.806 |
| Sr-p53 | 0.268 |
| Vol | 626.391 |
| Dense | 0.941 |
| Flex | 26 |
| Nstereo | 0.538 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.185 |
| Fsp3 | 4.5 |
| Mce-18 | 0.543 |
| Natural product-likeness | 104.296 |
| Alarm nmr | -0.518 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |