| General Information | |
|---|---|
| ZINC ID | ZINC000036520207 |
| Molecular Weight (Da) | 505 |
| SMILES | CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)n2)CC1 |
| Molecular Formula | C24Cl3N5O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.402 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 4.936 |
| Activity (Ki) in nM | 0.912 |
| Polar Surface Area (PSA) | 84.14 |
| 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 | 0.833 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.86 |
| Xlogp3 | 4.67 |
| Wlogp | 4.82 |
| Mlogp | 3.15 |
| Silicos-it log p | 5.27 |
| Consensus log p | 4.36 |
| Esol log s | -5.92 |
| Esol solubility (mg/ml) | 0.000607 |
| Esol solubility (mol/l) | 0.0000012 |
| Esol class | Moderately |
| Ali log s | -6.16 |
| Ali solubility (mg/ml) | 0.000346 |
| Ali solubility (mol/l) | 0.00000068 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.5 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.18E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.06 |
| 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 | 2 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.858 |
| Logd | 4.133 |
| Logp | 5.361 |
| F (20%) | 0.001 |
| F (30%) | 0.02 |
| Mdck | - |
| Ppb | 94.83% |
| Vdss | 2.174 |
| Fu | 4.87% |
| Cyp1a2-inh | 0.816 |
| Cyp1a2-sub | 0.944 |
| Cyp2c19-inh | 0.673 |
| Cyp2c19-sub | 0.21 |
| Cl | 7.255 |
| T12 | 0.02 |
| H-ht | 0.905 |
| Dili | 0.953 |
| Roa | 0.588 |
| Fdamdd | 0.432 |
| Skinsen | 0.186 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.864 |
| Bcf | 2.362 |
| Igc50 | 4.53 |
| Lc50 | 6.021 |
| Lc50dm | 5.85 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.865 |
| Nr-aromatase | 0.027 |
| Nr-er | 0.226 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.808 |
| Sr-atad5 | 0.277 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.502 |
| Sr-p53 | 0.878 |
| Vol | 472.477 |
| Dense | 1.065 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.482 |
| Synth | 2.752 |
| Fsp3 | 0.292 |
| Mce-18 | 58.065 |
| Natural product-likeness | -0.953 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |