| General Information | |
|---|---|
| ZINC ID | ZINC000072110919 |
| Molecular Weight (Da) | 540 |
| SMILES | COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(-c5ccccc5)c5ccccc54)cc3F)CC2)on1 |
| Molecular Formula | C30F1N5O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.078 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 40 |
| LogP | 5.089 |
| Activity (Ki) in nM | 81.2831 |
| Polar Surface Area (PSA) | 111.28 |
| 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 | 0.999 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 26 |
| Fraction csp3 | 0.2 |
| Ilogp | 4.02 |
| Xlogp3 | 4.94 |
| Wlogp | 5 |
| Mlogp | 3.38 |
| Silicos-it log p | 4.67 |
| Consensus log p | 4.4 |
| Esol log s | -6.12 |
| Esol solubility (mg/ml) | 0.000411 |
| Esol solubility (mol/l) | 0.00000076 |
| Esol class | Poorly sol |
| Ali log s | -7.01 |
| Ali solubility (mg/ml) | 0.0000522 |
| Ali solubility (mol/l) | 9.68E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.91 |
| Silicos-it solubility (mg/ml) | 6.56E-08 |
| Silicos-it solubility (mol/l) | 1.22E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 4.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.224 |
| Logd | 4.177 |
| Logp | 4.696 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.83% |
| Vdss | 0.625 |
| Fu | 1.19% |
| Cyp1a2-inh | 0.237 |
| Cyp1a2-sub | 0.173 |
| Cyp2c19-inh | 0.843 |
| Cyp2c19-sub | 0.355 |
| Cl | 1.63 |
| T12 | 0.022 |
| H-ht | 0.964 |
| Dili | 0.984 |
| Roa | 0.085 |
| Fdamdd | 0.945 |
| Skinsen | 0.081 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.877 |
| Bcf | 1.042 |
| Igc50 | 4.182 |
| Lc50 | 6.052 |
| Lc50dm | 6.267 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.054 |
| Nr-ahr | 0.933 |
| Nr-aromatase | 0.096 |
| Nr-er | 0.71 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.389 |
| Sr-are | 0.871 |
| Sr-atad5 | 0.852 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.793 |
| Sr-p53 | 0.919 |
| Vol | 535.399 |
| Dense | 1.007 |
| Flex | 0.312 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.288 |
| Synth | 3.287 |
| Fsp3 | 0.2 |
| Mce-18 | 107.667 |
| Natural product-likeness | -1.521 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |