| General Information | |
|---|---|
| ZINC ID | ZINC000072178695 |
| Molecular Weight (Da) | 431 |
| SMILES | CCCCOc1c(OC)ccc2cc(C(=O)NCCc3cn(CCF)nn3)c(=O)[nH]c12 |
| Molecular Formula | C21F1N5O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.872 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 31 |
| LogP | 2.665 |
| Activity (Ki) in nM | 2398.833 |
| Polar Surface Area (PSA) | 111.13 |
| 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 | 0.56524038 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.57 |
| Xlogp3 | 2.6 |
| Wlogp | 2.67 |
| Mlogp | 1.67 |
| Silicos-it log p | 3.85 |
| Consensus log p | 2.87 |
| Esol log s | -3.72 |
| Esol solubility (mg/ml) | 8.24E-02 |
| Esol solubility (mol/l) | 1.91E-04 |
| Esol class | Soluble |
| Ali log s | -4.58 |
| Ali solubility (mg/ml) | 1.13E-02 |
| Ali solubility (mol/l) | 2.61E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.03 |
| Silicos-it solubility (mg/ml) | 4.05E-05 |
| Silicos-it solubility (mol/l) | 9.40E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.09 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.964 |
| Logd | 2.295 |
| Logp | 2.136 |
| F (20%) | 0.68 |
| F (30%) | 0.142 |
| Mdck | 1.93E-05 |
| Ppb | 0.9296 |
| Vdss | 1.242 |
| Fu | 0.0469 |
| Cyp1a2-inh | 0.753 |
| Cyp1a2-sub | 0.746 |
| Cyp2c19-inh | 0.597 |
| Cyp2c19-sub | 0.236 |
| Cl | 6.329 |
| T12 | 0.62 |
| H-ht | 0.872 |
| Dili | 0.976 |
| Roa | 0.973 |
| Fdamdd | 0.889 |
| Skinsen | 0.123 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.978 |
| Bcf | 0.599 |
| Igc50 | 2.522 |
| Lc50 | 4.644 |
| Lc50dm | 5.373 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.198 |
| Nr-aromatase | 0.067 |
| Nr-er | 0.129 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.573 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.235 |
| Sr-p53 | 0.018 |
| Vol | 421.223 |
| Dense | 1.024 |
| Flex | 18 |
| Nstereo | 0.667 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.451 |
| Fsp3 | 2.714 |
| Mce-18 | 0.429 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.335 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |