| General Information | |
|---|---|
| ZINC ID | ZINC000299855355 |
| Molecular Weight (Da) | 379 |
| SMILES | Cc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(F)cc12 |
| Molecular Formula | C23F1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.736 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.92 |
| Activity (Ki) in nM | 281.838 |
| 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 | 1.04771721 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.18 |
| Xlogp3 | 5.05 |
| Wlogp | 4.62 |
| Mlogp | 3.74 |
| Silicos-it log p | 5.42 |
| Consensus log p | 4.4 |
| Esol log s | -5.37 |
| Esol solubility (mg/ml) | 0.0016 |
| Esol solubility (mol/l) | 0.00000422 |
| Esol class | Moderately |
| Ali log s | -5.8 |
| Ali solubility (mg/ml) | 0.000598 |
| Ali solubility (mol/l) | 0.00000158 |
| Ali class | Moderately |
| Silicos-it logsw | -7.94 |
| Silicos-it solubility (mg/ml) | 0.00000436 |
| Silicos-it solubility (mol/l) | 1.15E-08 |
| 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 | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.255 |
| Logd | 4.344 |
| Logp | 5.501 |
| F (20%) | 0.005 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 97.64% |
| Vdss | 1.854 |
| Fu | 1.08% |
| Cyp1a2-inh | 0.848 |
| Cyp1a2-sub | 0.689 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.08 |
| Cl | 5.087 |
| T12 | 0.081 |
| H-ht | 0.892 |
| Dili | 0.505 |
| Roa | 0.628 |
| Fdamdd | 0.919 |
| Skinsen | 0.933 |
| Ec | 0.003 |
| Ei | 0.042 |
| Respiratory | 0.961 |
| Bcf | 1.388 |
| Igc50 | 4.634 |
| Lc50 | 5.215 |
| Lc50dm | 6.24 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.926 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.255 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.102 |
| Sr-are | 0.732 |
| Sr-atad5 | 0.26 |
| Sr-hse | 0.576 |
| Sr-mmp | 0.683 |
| Sr-p53 | 0.564 |
| Vol | 398.895 |
| Dense | 0.951 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.682 |
| Synth | 2.143 |
| Fsp3 | 0.348 |
| Mce-18 | 48.774 |
| Natural product-likeness | -1.432 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |