| General Information | |
|---|---|
| ZINC ID | ZINC000299869507 |
| Molecular Weight (Da) | 367 |
| SMILES | CCN(CC)c1ccc(CCNC(=O)c2[nH]c3ccc(F)cc3c2C)cc1 |
| Molecular Formula | C22F1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.091 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 4.7 |
| Activity (Ki) in nM | 151.356 |
| Polar Surface Area (PSA) | 48.13 |
| 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 | 0.90506625 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.08 |
| Xlogp3 | 4.94 |
| Wlogp | 4.85 |
| Mlogp | 3.53 |
| Silicos-it log p | 5.31 |
| Consensus log p | 4.34 |
| Esol log s | -5.11 |
| Esol solubility (mg/ml) | 0.00283 |
| Esol solubility (mol/l) | 0.0000077 |
| Esol class | Moderately |
| Ali log s | -5.69 |
| Ali solubility (mg/ml) | 0.000753 |
| Ali solubility (mol/l) | 0.00000205 |
| Ali class | Moderately |
| Silicos-it logsw | -8.14 |
| Silicos-it solubility (mg/ml) | 0.00000263 |
| Silicos-it solubility (mol/l) | 7.16E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.03 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.434 |
| Logd | 4.422 |
| Logp | 5.374 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.29% |
| Vdss | 1.408 |
| Fu | 1.26% |
| Cyp1a2-inh | 0.928 |
| Cyp1a2-sub | 0.922 |
| Cyp2c19-inh | 0.955 |
| Cyp2c19-sub | 0.102 |
| Cl | 7.666 |
| T12 | 0.126 |
| H-ht | 0.894 |
| Dili | 0.48 |
| Roa | 0.636 |
| Fdamdd | 0.94 |
| Skinsen | 0.83 |
| Ec | 0.003 |
| Ei | 0.058 |
| Respiratory | 0.975 |
| Bcf | 1.572 |
| Igc50 | 4.442 |
| Lc50 | 5.159 |
| Lc50dm | 6.497 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.955 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.144 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.091 |
| Sr-are | 0.625 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.471 |
| Sr-mmp | 0.591 |
| Sr-p53 | 0.329 |
| Vol | 390.155 |
| Dense | 0.941 |
| Flex | 0.471 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.649 |
| Synth | 2.224 |
| Fsp3 | 0.318 |
| Mce-18 | 18 |
| Natural product-likeness | -1.461 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |