| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000013797946 |
| Molecular Weight (Da) | 347 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCNC(=O)NCC |
| Molecular Formula | C22N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000013797946 |
| Molar Refractivity | 115.039 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 25 |
| LogP | 6.501 |
| Activity (Ki) in nM | 154.882 |
| Polar Surface Area (PSA) | 41.13 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000013797946 |
| 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 | - |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | - |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 0.81759023 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.94 |
| Xlogp3 | 5.09 |
| Wlogp | 6.06 |
| Mlogp | 3.85 |
| Silicos-it log p | 5.2 |
| Consensus log p | 4.6 |
| Esol log s | -5.75 |
| Esol solubility (mg/ml) | 0.000773 |
| Esol solubility (mol/l) | 0.00000176 |
| Esol class | Moderately |
| Ali log s | -6.24 |
| Ali solubility (mg/ml) | 0.000251 |
| Ali solubility (mol/l) | 0.00000057 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.21 |
| Silicos-it solubility (mg/ml) | 0.00000274 |
| Silicos-it solubility (mol/l) | 6.24E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.36 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.08 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -2.602 |
| Logd | 3.051 |
| Logp | 2.251 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 98.62% |
| Vdss | 1.737 |
| Fu | 1.48% |
| Cyp1a2-inh | 0.247 |
| Cyp1a2-sub | 0.947 |
| Cyp2c19-inh | 0.689 |
| Cyp2c19-sub | 0.851 |
| Cl | 4.156 |
| T12 | 0.934 |
| H-ht | 0.161 |
| Dili | 0.007 |
| Roa | 0.003 |
| Fdamdd | 0.21 |
| Skinsen | 0.927 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.846 |
| Bcf | 1.186 |
| Igc50 | 5.023 |
| Lc50 | 3.006 |
| Lc50dm | 3.886 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.004 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.079 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.474 |
| Sr-are | 0.616 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.871 |
| Sr-mmp | 0.374 |
| Sr-p53 | 0.006 |
| Vol | 406.67 |
| Dense | 0.852 |
| Flex | 3.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.274 |
| Synth | 2.839 |
| Fsp3 | 0.591 |
| Mce-18 | 0 |
| Natural product-likeness | 0.141 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |