| General Information | |
|---|---|
| ZINC ID | ZINC000040974790 |
| Molecular Weight (Da) | 398 |
| SMILES | COc1ccc2c(c1)N(CC1CCCCC1)C(=O)/C2=NNC(=O)C1CCCCC1 |
| Molecular Formula | C23N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.849 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.732 |
| Activity (Ki) in nM | 70.795 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0.80350023 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.17 |
| Xlogp3 | 5.66 |
| Wlogp | 3.64 |
| Mlogp | 2.91 |
| Silicos-it log p | 3.99 |
| Consensus log p | 3.87 |
| Esol log s | -5.63 |
| Esol solubility (mg/ml) | 9.37E-04 |
| Esol solubility (mol/l) | 2.36E-06 |
| Esol class | Moderately |
| Ali log s | -6.92 |
| Ali solubility (mg/ml) | 4.83E-05 |
| Ali solubility (mol/l) | 1.21E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.54 |
| Silicos-it solubility (mg/ml) | 1.15E-03 |
| Silicos-it solubility (mol/l) | 2.90E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.71 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.335 |
| Logd | 4.546 |
| Logp | 6.047 |
| F (20%) | 0.985 |
| F (30%) | 0.547 |
| Mdck | 2.35E-05 |
| Ppb | 1.0006 |
| Vdss | 4.199 |
| Fu | 0.0126 |
| Cyp1a2-inh | 0.236 |
| Cyp1a2-sub | 0.834 |
| Cyp2c19-inh | 0.847 |
| Cyp2c19-sub | 0.79 |
| Cl | 1.805 |
| T12 | 0.079 |
| H-ht | 0.694 |
| Dili | 0.81 |
| Roa | 0.278 |
| Fdamdd | 0.897 |
| Skinsen | 0.673 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.865 |
| Bcf | 2.201 |
| Igc50 | 5.127 |
| Lc50 | 4.911 |
| Lc50dm | 5.428 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.963 |
| Nr-aromatase | 0.514 |
| Nr-er | 0.729 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.81 |
| Sr-are | 0.839 |
| Sr-atad5 | 0.813 |
| Sr-hse | 0.759 |
| Sr-mmp | 0.754 |
| Sr-p53 | 0.721 |
| Vol | 415.68 |
| Dense | 0.956 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.617 |
| Fsp3 | 2.894 |
| Mce-18 | 0.609 |
| Natural product-likeness | 55.622 |
| Alarm nmr | -0.616 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |