| General Information | |
|---|---|
| ZINC ID | ZINC000040975506 |
| Molecular Weight (Da) | 406 |
| SMILES | COc1ccc2c(c1)N(CCC1CCCCC1)C(=O)/C2=NNC(=O)c1ccccc1 |
| Molecular Formula | C24N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.497 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.659 |
| Activity (Ki) in nM | 537.032 |
| 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 | 0.9390279 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.26 |
| Xlogp3 | 5.97 |
| Wlogp | 3.77 |
| Mlogp | 3.16 |
| Silicos-it log p | 4.28 |
| Consensus log p | 4.09 |
| Esol log s | -5.95 |
| Esol solubility (mg/ml) | 4.56E-04 |
| Esol solubility (mol/l) | 1.12E-06 |
| Esol class | Moderately |
| Ali log s | -7.24 |
| Ali solubility (mg/ml) | 2.35E-05 |
| Ali solubility (mol/l) | 5.79E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.01 |
| Silicos-it solubility (mg/ml) | 3.92E-05 |
| Silicos-it solubility (mol/l) | 9.66E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.53 |
| 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 | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.301 |
| Logd | 4.423 |
| Logp | 5.803 |
| F (20%) | 0.059 |
| F (30%) | 0.085 |
| Mdck | 2.21E-05 |
| Ppb | 1.0043 |
| Vdss | 1.84 |
| Fu | 0.0112 |
| Cyp1a2-inh | 0.413 |
| Cyp1a2-sub | 0.666 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.309 |
| Cl | 1.477 |
| T12 | 0.096 |
| H-ht | 0.556 |
| Dili | 0.672 |
| Roa | 0.078 |
| Fdamdd | 0.926 |
| Skinsen | 0.318 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.839 |
| Bcf | 1.972 |
| Igc50 | 5.006 |
| Lc50 | 5.802 |
| Lc50dm | 5.175 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.973 |
| Nr-aromatase | 0.044 |
| Nr-er | 0.823 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.353 |
| Sr-are | 0.815 |
| Sr-atad5 | 0.845 |
| Sr-hse | 0.126 |
| Sr-mmp | 0.711 |
| Sr-p53 | 0.288 |
| Vol | 425.067 |
| Dense | 0.953 |
| Flex | 24 |
| Nstereo | 0.292 |
| 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 | 0.492 |
| Fsp3 | 2.658 |
| Mce-18 | 0.375 |
| Natural product-likeness | 49.636 |
| Alarm nmr | -0.646 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |