| General Information | |
|---|---|
| ZINC ID | ZINC000095554923 |
| Molecular Weight (Da) | 482 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(I)c1C |
| Molecular Formula | C22I1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.101 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.777 |
| Activity (Ki) in nM | 12.023 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.95841991 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.69 |
| Xlogp3 | 5.26 |
| Wlogp | 4.65 |
| Mlogp | 3.63 |
| Silicos-it log p | 5.32 |
| Consensus log p | 4.51 |
| Esol log s | -5.85 |
| Esol solubility (mg/ml) | 0.000686 |
| Esol solubility (mol/l) | 0.00000142 |
| Esol class | Moderately |
| Ali log s | -6.08 |
| Ali solubility (mg/ml) | 0.000399 |
| Ali solubility (mol/l) | 0.00000082 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.36 |
| Silicos-it solubility (mg/ml) | 0.000212 |
| Silicos-it solubility (mol/l) | 0.00000043 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.676 |
| Logd | 4.119 |
| Logp | 4.708 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 3.09E-05 |
| Ppb | 0.7735 |
| Vdss | 0.983 |
| Fu | 0.1252 |
| Cyp1a2-inh | 0.225 |
| Cyp1a2-sub | 0.444 |
| Cyp2c19-inh | 0.809 |
| Cyp2c19-sub | 0.125 |
| Cl | 2.209 |
| T12 | 0.017 |
| H-ht | 0.449 |
| Dili | 0.2 |
| Roa | 0.039 |
| Fdamdd | 0.315 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.176 |
| Bcf | 2.42 |
| Igc50 | 4.778 |
| Lc50 | 5.871 |
| Lc50dm | 6.499 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.098 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.271 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.536 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.783 |
| Sr-mmp | 0.263 |
| Sr-p53 | 0.081 |
| Vol | 409.147 |
| Dense | 1.178 |
| Flex | 0.35 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.474 |
| Synth | 3.974 |
| Fsp3 | 0.727 |
| Mce-18 | 60.632 |
| Natural product-likeness | -0.922 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |