| General Information | |
|---|---|
| ZINC ID | ZINC000013742586 |
| Molecular Weight (Da) | 424 |
| SMILES | Cc1c(C(=O)c2ccc(C#N)c3ccccc23)c2ccccc2n1CCN1CCOCC1 |
| Molecular Formula | C27N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.679 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 4.402 |
| Activity (Ki) in nM | 15.1356 |
| Polar Surface Area (PSA) | 58.26 |
| 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 | 0.951 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.61 |
| Xlogp3 | 4.31 |
| Wlogp | 4.16 |
| Mlogp | 2.17 |
| Silicos-it log p | 5.16 |
| Consensus log p | 3.88 |
| Esol log s | -5.29 |
| Esol solubility (mg/ml) | 0.00217 |
| Esol solubility (mol/l) | 0.00000512 |
| Esol class | Moderately |
| Ali log s | -5.25 |
| Ali solubility (mg/ml) | 0.0024 |
| Ali solubility (mol/l) | 0.00000566 |
| Ali class | Moderately |
| Silicos-it logsw | -7.97 |
| Silicos-it solubility (mg/ml) | 0.00000455 |
| Silicos-it solubility (mol/l) | 1.07E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.82 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.733 |
| Logd | 3.703 |
| Logp | 4.427 |
| F (20%) | 0.042 |
| F (30%) | 0.872 |
| Mdck | - |
| Ppb | 98.10% |
| Vdss | 1.43 |
| Fu | 1.18% |
| Cyp1a2-inh | 0.623 |
| Cyp1a2-sub | 0.863 |
| Cyp2c19-inh | 0.732 |
| Cyp2c19-sub | 0.209 |
| Cl | 8.529 |
| T12 | 0.008 |
| H-ht | 0.967 |
| Dili | 0.944 |
| Roa | 0.756 |
| Fdamdd | 0.211 |
| Skinsen | 0.165 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.389 |
| Bcf | 1.898 |
| Igc50 | 4.705 |
| Lc50 | 5.898 |
| Lc50dm | 6.528 |
| Nr-ar | 0.041 |
| Nr-ar-lbd | 0.29 |
| Nr-ahr | 0.897 |
| Nr-aromatase | 0.716 |
| Nr-er | 0.365 |
| Nr-er-lbd | 0.289 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.601 |
| Sr-atad5 | 0.065 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.448 |
| Sr-p53 | 0.85 |
| Vol | 451.699 |
| Dense | 0.937 |
| Flex | 0.172 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.442 |
| Synth | 2.438 |
| Fsp3 | 0.259 |
| Mce-18 | 58.118 |
| Natural product-likeness | -1.178 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |