| General Information | |
|---|---|
| ZINC ID | ZINC000040976823 |
| Molecular Weight (Da) | 428 |
| SMILES | CN(CCCCCCCOc1ccc(-c2cc3ccccc3o2)cc1)Cc1ccccc1 |
| Molecular Formula | C29N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.952 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 32 |
| LogP | 7.57 |
| Activity (Ki) in nM | 2818.38 |
| Polar Surface Area (PSA) | 25.61 |
| 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 | 1.261 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.31 |
| Ilogp | 5.39 |
| Xlogp3 | 7.46 |
| Wlogp | 7.41 |
| Mlogp | 4.62 |
| Silicos-it log p | 7.31 |
| Consensus log p | 6.44 |
| Esol log s | -6.88 |
| Esol solubility (mg/ml) | 0.0000558 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -7.83 |
| Ali solubility (mg/ml) | 0.00000632 |
| Ali solubility (mol/l) | 1.48E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.92 |
| Silicos-it solubility (mg/ml) | 5.15E-09 |
| Silicos-it solubility (mol/l) | 1.21E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.61 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.961 |
| Logd | 4.766 |
| Logp | 7.035 |
| F (20%) | 0.998 |
| F (30%) | 0.934 |
| Mdck | - |
| Ppb | 98.76% |
| Vdss | 1.808 |
| Fu | 0.72% |
| Cyp1a2-inh | 0.467 |
| Cyp1a2-sub | 0.54 |
| Cyp2c19-inh | 0.59 |
| Cyp2c19-sub | 0.306 |
| Cl | 8.923 |
| T12 | 0.026 |
| H-ht | 0.231 |
| Dili | 0.939 |
| Roa | 0.485 |
| Fdamdd | 0.32 |
| Skinsen | 0.801 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.677 |
| Bcf | 1.923 |
| Igc50 | 5.554 |
| Lc50 | 6.666 |
| Lc50dm | 6.651 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.152 |
| Nr-aromatase | 0.722 |
| Nr-er | 0.658 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.808 |
| Sr-atad5 | 0.637 |
| Sr-hse | 0.402 |
| Sr-mmp | 0.79 |
| Sr-p53 | 0.231 |
| Vol | 478.127 |
| Dense | 0.894 |
| Flex | 0.545 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.218 |
| Synth | 2.081 |
| Fsp3 | 0.31 |
| Mce-18 | 19 |
| Natural product-likeness | -0.561 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |