| General Information | |
|---|---|
| ZINC ID | ZINC000096905984 |
| Molecular Weight (Da) | 329 |
| SMILES | CCCCn1cc(-c2ccc3ccccc3c2)c2cccc(OC)c21 |
| Molecular Formula | C23N1O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.845 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 5.841 |
| Activity (Ki) in nM | 26.303 |
| Polar Surface Area (PSA) | 14.16 |
| 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 | 1.134 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.95 |
| Xlogp3 | 6.03 |
| Wlogp | 6.27 |
| Mlogp | 4.32 |
| Silicos-it log p | 5.73 |
| Consensus log p | 5.26 |
| Esol log s | -5.91 |
| Esol solubility (mg/ml) | 0.000402 |
| Esol solubility (mol/l) | 0.00000122 |
| Esol class | Moderately |
| Ali log s | -6.11 |
| Ali solubility (mg/ml) | 0.000258 |
| Ali solubility (mol/l) | 0.00000078 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.35 |
| Silicos-it solubility (mg/ml) | 0.00000146 |
| Silicos-it solubility (mol/l) | 4.44E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.03 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.068 |
| Logd | 4.892 |
| Logp | 6.354 |
| F (20%) | 0.978 |
| F (30%) | 0.986 |
| Mdck | 1.21E-05 |
| Ppb | 0.983 |
| Vdss | 1.914 |
| Fu | 0.0061 |
| Cyp1a2-inh | 0.832 |
| Cyp1a2-sub | 0.654 |
| Cyp2c19-inh | 0.709 |
| Cyp2c19-sub | 0.067 |
| Cl | 8.729 |
| T12 | 0.062 |
| H-ht | 0.113 |
| Dili | 0.918 |
| Roa | 0.147 |
| Fdamdd | 0.42 |
| Skinsen | 0.473 |
| Ec | 0.003 |
| Ei | 0.828 |
| Respiratory | 0.216 |
| Bcf | 2.208 |
| Igc50 | 5.236 |
| Lc50 | 6.524 |
| Lc50dm | 6.473 |
| Nr-ar | 0.16 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.673 |
| Nr-aromatase | 0.842 |
| Nr-er | 0.546 |
| Nr-er-lbd | 0.717 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.831 |
| Sr-atad5 | 0.548 |
| Sr-hse | 0.521 |
| Sr-mmp | 0.664 |
| Sr-p53 | 0.747 |
| Vol | 368.197 |
| Dense | 0.894 |
| Flex | 0.238 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.421 |
| Synth | 2.063 |
| Fsp3 | 0.217 |
| Mce-18 | 20 |
| Natural product-likeness | -0.41 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |