| General Information | |
|---|---|
| ZINC ID | ZINC000028565051 |
| Molecular Weight (Da) | 467 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N1CCN(c2ccc(F)cc2)CC1 |
| Molecular Formula | C30F1N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 148.335 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 34 |
| LogP | 8.059 |
| Activity (Ki) in nM | 5128.614 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 0.88964587 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.67 |
| Xlogp3 | 3.34 |
| Wlogp | 7.28 |
| Mlogp | 1.72 |
| Silicos-it log p | 3.98 |
| Consensus log p | 3.26 |
| Esol log s | -4.41 |
| Esol solubility (mg/ml) | 0.0145 |
| Esol solubility (mol/l) | 0.0000388 |
| Esol class | Moderately |
| Ali log s | -4.02 |
| Ali solubility (mg/ml) | 0.036 |
| Ali solubility (mol/l) | 0.0000962 |
| Ali class | Moderately |
| Silicos-it logsw | -6.75 |
| Silicos-it solubility (mg/ml) | 0.0000664 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.21 |
| 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 | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.786 |
| Logd | 4.037 |
| Logp | 3.946 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 8.99E-05 |
| Ppb | 0.9992 |
| Vdss | 1.851 |
| Fu | 0.0358 |
| Cyp1a2-inh | 0.098 |
| Cyp1a2-sub | 0.96 |
| Cyp2c19-inh | 0.678 |
| Cyp2c19-sub | 0.447 |
| Cl | 3.661 |
| T12 | 0.88 |
| H-ht | 0.917 |
| Dili | 0.199 |
| Roa | 0.024 |
| Fdamdd | 0.153 |
| Skinsen | 0.978 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.557 |
| Bcf | 1.021 |
| Igc50 | 5.259 |
| Lc50 | 1.919 |
| Lc50dm | 5.164 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.087 |
| Nr-aromatase | 0.757 |
| Nr-er | 0.24 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.723 |
| Sr-are | 0.885 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.95 |
| Sr-mmp | 0.566 |
| Sr-p53 | 0.316 |
| Vol | 526.083 |
| Dense | 0.886 |
| Flex | 0.941 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.196 |
| Synth | 2.751 |
| Fsp3 | 0.5 |
| Mce-18 | 23.956 |
| Natural product-likeness | -0.369 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |