| General Information | |
|---|---|
| ZINC ID | ZINC000071296979 |
| Molecular Weight (Da) | 390 |
| SMILES | Cc1ccc(C)c(Cn2c(C(=O)NCC(C)(C)CO)cc3cc(C#N)ccc32)c1 |
| Molecular Formula | C24N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.377 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.548 |
| Activity (Ki) in nM | 0.631 |
| Polar Surface Area (PSA) | 78.05 |
| 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 | 0.616 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.26 |
| Xlogp3 | 4.16 |
| Wlogp | 3.93 |
| Mlogp | 2.41 |
| Silicos-it log p | 4.72 |
| Consensus log p | 3.69 |
| Esol log s | -4.8 |
| Esol solubility (mg/ml) | 0.00622 |
| Esol solubility (mol/l) | 0.000016 |
| Esol class | Moderately |
| Ali log s | -5.51 |
| Ali solubility (mg/ml) | 0.00121 |
| Ali solubility (mol/l) | 0.00000311 |
| Ali class | Moderately |
| Silicos-it logsw | -7.23 |
| Silicos-it solubility (mg/ml) | 0.000023 |
| Silicos-it solubility (mol/l) | 0.00000005 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.72 |
| 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 | 2 |
| Synthetic accessibility | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.69 |
| Logd | 3.726 |
| Logp | 4.474 |
| F (20%) | 0.005 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 97.47% |
| Vdss | 0.456 |
| Fu | 2.74% |
| Cyp1a2-inh | 0.595 |
| Cyp1a2-sub | 0.397 |
| Cyp2c19-inh | 0.897 |
| Cyp2c19-sub | 0.128 |
| Cl | 9.222 |
| T12 | 0.155 |
| H-ht | 0.735 |
| Dili | 0.346 |
| Roa | 0.044 |
| Fdamdd | 0.947 |
| Skinsen | 0.058 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.081 |
| Bcf | 0.54 |
| Igc50 | 3.938 |
| Lc50 | 4.684 |
| Lc50dm | 4.398 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.583 |
| Nr-aromatase | 0.628 |
| Nr-er | 0.201 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.075 |
| Sr-are | 0.186 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.276 |
| Sr-p53 | 0.421 |
| Vol | 422.197 |
| Dense | 0.922 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.671 |
| Synth | 2.563 |
| Fsp3 | 0.333 |
| Mce-18 | 21 |
| Natural product-likeness | -1.509 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |