| General Information | |
|---|---|
| ZINC ID | ZINC000045336700 |
| Molecular Weight (Da) | 313 |
| SMILES | CCCCCc1cc(N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C21N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.452 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 5.605 |
| Activity (Ki) in nM | 213.796 |
| Polar Surface Area (PSA) | 35.25 |
| 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 | 0.90534281 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.99 |
| Xlogp3 | 6.64 |
| Wlogp | 5.62 |
| Mlogp | 4.39 |
| Silicos-it log p | 5.17 |
| Consensus log p | 5.16 |
| Esol log s | -5.9 |
| Esol solubility (mg/ml) | 0.000398 |
| Esol solubility (mol/l) | 0.00000127 |
| Esol class | Moderately |
| Ali log s | -7.18 |
| Ali solubility (mg/ml) | 0.0000206 |
| Ali solubility (mol/l) | 6.58E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.15 |
| Silicos-it solubility (mg/ml) | 0.000223 |
| Silicos-it solubility (mol/l) | 0.00000071 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.5 |
| 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 | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.993 |
| Logd | 5.045 |
| Logp | 7.162 |
| F (20%) | 0.975 |
| F (30%) | 0.981 |
| Mdck | 1.39E-05 |
| Ppb | 0.9971 |
| Vdss | 4.733 |
| Fu | 0.0185 |
| Cyp1a2-inh | 0.248 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.917 |
| Cl | 3.743 |
| T12 | 0.075 |
| H-ht | 0.961 |
| Dili | 0.363 |
| Roa | 0.145 |
| Fdamdd | 0.951 |
| Skinsen | 0.089 |
| Ec | 0.004 |
| Ei | 0.074 |
| Respiratory | 0.919 |
| Bcf | 3.317 |
| Igc50 | 4.952 |
| Lc50 | 7.043 |
| Lc50dm | 6.958 |
| Nr-ar | 0.151 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.886 |
| Nr-aromatase | 0.845 |
| Nr-er | 0.279 |
| Nr-er-lbd | 0.035 |
| Nr-ppar-gamma | 0.521 |
| Sr-are | 0.493 |
| Sr-atad5 | 0.049 |
| Sr-hse | 0.128 |
| Sr-mmp | 0.852 |
| Sr-p53 | 0.443 |
| Vol | 355.344 |
| Dense | 0.882 |
| Flex | 0.25 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.445 |
| Synth | 3.56 |
| Fsp3 | 0.619 |
| Mce-18 | 62.588 |
| Natural product-likeness | 1.868 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |