| General Information | |
|---|---|
| ZINC ID | ZINC000299828280 |
| Molecular Weight (Da) | 440 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCCCNCc2ccccc2)c1 |
| Molecular Formula | C29N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.714 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 32 |
| LogP | 8.879 |
| Activity (Ki) in nM | 831.764 |
| Polar Surface Area (PSA) | 41.49 |
| 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 | 1.05939781 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.59 |
| Ilogp | 5.98 |
| Xlogp3 | 9.16 |
| Wlogp | 7.65 |
| Mlogp | 5.39 |
| Silicos-it log p | 8.61 |
| Consensus log p | 7.36 |
| Esol log s | -7.36 |
| Esol solubility (mg/ml) | 0.0000192 |
| Esol solubility (mol/l) | 4.36E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.93 |
| Ali solubility (mg/ml) | 5.19E-08 |
| Ali solubility (mol/l) | 1.18E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.88 |
| Silicos-it solubility (mg/ml) | 5.80E-09 |
| Silicos-it solubility (mol/l) | 1.32E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.48 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| 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 | -5.485 |
| Logd | 4.654 |
| Logp | 8.255 |
| F (20%) | 0.932 |
| F (30%) | 0.999 |
| Mdck | 1.19E-05 |
| Ppb | 0.9697 |
| Vdss | 1.739 |
| Fu | 0.0055 |
| Cyp1a2-inh | 0.308 |
| Cyp1a2-sub | 0.194 |
| Cyp2c19-inh | 0.8 |
| Cyp2c19-sub | 0.062 |
| Cl | 7.643 |
| T12 | 0.158 |
| H-ht | 0.372 |
| Dili | 0.059 |
| Roa | 0.041 |
| Fdamdd | 0.818 |
| Skinsen | 0.967 |
| Ec | 0.029 |
| Ei | 0.052 |
| Respiratory | 0.785 |
| Bcf | 1.73 |
| Igc50 | 5.893 |
| Lc50 | 6.074 |
| Lc50dm | 6.354 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.396 |
| Nr-aromatase | 0.355 |
| Nr-er | 0.774 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.711 |
| Sr-atad5 | 0.065 |
| Sr-hse | 0.732 |
| Sr-mmp | 0.964 |
| Sr-p53 | 0.09 |
| Vol | 505.786 |
| Dense | 0.869 |
| Flex | 1.583 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.219 |
| Synth | 2.172 |
| Fsp3 | 0.586 |
| Mce-18 | 10 |
| Natural product-likeness | 0.006 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |