| General Information | |
|---|---|
| ZINC ID | ZINC000004976718 |
| Molecular Weight (Da) | 329 |
| SMILES | CCCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2CCN(C)C1 |
| Molecular Formula | C21N1O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.524 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 5.186 |
| Activity (Ki) in nM | 1.778 |
| Polar Surface Area (PSA) | 32.7 |
| 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 | 0.80587631 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.27 |
| Xlogp3 | 4.43 |
| Wlogp | 4.39 |
| Mlogp | 3.51 |
| Silicos-it log p | 5.07 |
| Consensus log p | 4.34 |
| Esol log s | -4.53 |
| Esol solubility (mg/ml) | 9.75E-03 |
| Esol solubility (mol/l) | 2.96E-05 |
| Esol class | Moderately |
| Ali log s | -4.83 |
| Ali solubility (mg/ml) | 4.82E-03 |
| Ali solubility (mol/l) | 1.46E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.06 |
| Silicos-it solubility (mg/ml) | 2.84E-04 |
| Silicos-it solubility (mol/l) | 8.63E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.16 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.838 |
| Logd | 4.368 |
| Logp | 5.778 |
| F (20%) | 0.992 |
| F (30%) | 0.895 |
| Mdck | 1.40E-05 |
| Ppb | 0.9425 |
| Vdss | 2.816 |
| Fu | 0.0686 |
| Cyp1a2-inh | 0.823 |
| Cyp1a2-sub | 0.896 |
| Cyp2c19-inh | 0.532 |
| Cyp2c19-sub | 0.924 |
| Cl | 10.311 |
| T12 | 0.14 |
| H-ht | 0.315 |
| Dili | 0.756 |
| Roa | 0.561 |
| Fdamdd | 0.829 |
| Skinsen | 0.667 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.974 |
| Bcf | 1.164 |
| Igc50 | 4.698 |
| Lc50 | 5.536 |
| Lc50dm | 4.498 |
| Nr-ar | 0.374 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.479 |
| Nr-aromatase | 0.265 |
| Nr-er | 0.111 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.76 |
| Sr-are | 0.172 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.35 |
| Sr-mmp | 0.477 |
| Sr-p53 | 0.1 |
| Vol | 364.134 |
| Dense | 0.904 |
| Flex | 16 |
| Nstereo | 0.312 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.79 |
| Fsp3 | 2.852 |
| Mce-18 | 0.619 |
| Natural product-likeness | 42.471 |
| Alarm nmr | 1.087 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |