| General Information | |
|---|---|
| ZINC ID | ZINC000095562759 |
| Molecular Weight (Da) | 453 |
| SMILES | CCCn1c(C)c(C(=O)c2cccc3cccc(I)c23)c2ccccc21 |
| Molecular Formula | C23I1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.528 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 6.148 |
| Activity (Ki) in nM | 537.032 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.13434851 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.45 |
| Xlogp3 | 6.47 |
| Wlogp | 6.35 |
| Mlogp | 4.66 |
| Silicos-it log p | 6.69 |
| Consensus log p | 5.52 |
| Esol log s | -7 |
| Esol solubility (mg/ml) | 0.000045 |
| Esol solubility (mol/l) | 9.92E-08 |
| Esol class | Poorly sol |
| Ali log s | -6.73 |
| Ali solubility (mg/ml) | 0.000085 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.01 |
| Silicos-it solubility (mg/ml) | 0.00000044 |
| Silicos-it solubility (mol/l) | 9.89E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.47 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.557 |
| Logd | 4.745 |
| Logp | 6.415 |
| F (20%) | 0.643 |
| F (30%) | 0.967 |
| Mdck | 1.36E-05 |
| Ppb | 0.9981 |
| Vdss | 0.909 |
| Fu | 0.0064 |
| Cyp1a2-inh | 0.948 |
| Cyp1a2-sub | 0.613 |
| Cyp2c19-inh | 0.774 |
| Cyp2c19-sub | 0.076 |
| Cl | 4.586 |
| T12 | 0.01 |
| H-ht | 0.046 |
| Dili | 0.888 |
| Roa | 0.056 |
| Fdamdd | 0.912 |
| Skinsen | 0.298 |
| Ec | 0.003 |
| Ei | 0.933 |
| Respiratory | 0.168 |
| Bcf | 2.175 |
| Igc50 | 5.537 |
| Lc50 | 6.772 |
| Lc50dm | 6.848 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.908 |
| Nr-aromatase | 0.835 |
| Nr-er | 0.706 |
| Nr-er-lbd | 0.649 |
| Nr-ppar-gamma | 0.876 |
| Sr-are | 0.776 |
| Sr-atad5 | 0.052 |
| Sr-hse | 0.688 |
| Sr-mmp | 0.88 |
| Sr-p53 | 0.819 |
| Vol | 390.837 |
| Dense | 1.159 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.261 |
| Synth | 2.321 |
| Fsp3 | 0.174 |
| Mce-18 | 22 |
| Natural product-likeness | -0.762 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |