| General Information | |
|---|---|
| ZINC ID | ZINC000103262985 |
| Molecular Weight (Da) | 402 |
| SMILES | CC(C)N(CCn1nc(OCc2cccc3ccccc23)c2ccccc21)C(C)C |
| Molecular Formula | C26N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.387 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 5.955 |
| Activity (Ki) in nM | 5370.318 |
| Polar Surface Area (PSA) | 30.29 |
| 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 | 0.95093959 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.71 |
| Xlogp3 | 6.19 |
| Wlogp | 5.74 |
| Mlogp | 4.69 |
| Silicos-it log p | 5.04 |
| Consensus log p | 5.28 |
| Esol log s | -6.17 |
| Esol solubility (mg/ml) | 2.72E-04 |
| Esol solubility (mol/l) | 6.76E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.61 |
| Ali solubility (mg/ml) | 9.84E-05 |
| Ali solubility (mol/l) | 2.45E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.14 |
| Silicos-it solubility (mg/ml) | 2.94E-06 |
| Silicos-it solubility (mol/l) | 7.31E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.35 |
| Lipinski number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.389 |
| Logd | 4.911 |
| Logp | 5.832 |
| F (20%) | 0.043 |
| F (30%) | 0.937 |
| Mdck | 2.22E-05 |
| Ppb | 0.9748 |
| Vdss | 2.735 |
| Fu | 0.0084 |
| Cyp1a2-inh | 0.711 |
| Cyp1a2-sub | 0.862 |
| Cyp2c19-inh | 0.504 |
| Cyp2c19-sub | 0.945 |
| Cl | 10.643 |
| T12 | 0.052 |
| H-ht | 0.039 |
| Dili | 0.624 |
| Roa | 0.145 |
| Fdamdd | 0.048 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.84 |
| Bcf | 2.459 |
| Igc50 | 4.689 |
| Lc50 | 5.826 |
| Lc50dm | 4.804 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.307 |
| Nr-aromatase | 0.113 |
| Nr-er | 0.278 |
| Nr-er-lbd | 0.483 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.365 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.412 |
| Sr-p53 | 0.279 |
| Vol | 442.079 |
| Dense | 0.908 |
| Flex | 21 |
| Nstereo | 0.381 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.369 |
| Fsp3 | 2.402 |
| Mce-18 | 0.346 |
| Natural product-likeness | 22 |
| Alarm nmr | -1.167 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |