| General Information | |
|---|---|
| ZINC ID | ZINC000066058915 |
| Molecular Weight (Da) | 386 |
| SMILES | Clc1ccc(-c2c[nH]c(-c3cccc(CN4CCCCC4)c3)n2)c(Cl)c1 |
| Molecular Formula | C21Cl2N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.16 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 5.438 |
| Activity (Ki) in nM | 23.988 |
| Polar Surface Area (PSA) | 31.92 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.86989468 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.6 |
| Xlogp3 | 5.32 |
| Wlogp | 5.5 |
| Mlogp | 4.26 |
| Silicos-it log p | 6.21 |
| Consensus log p | 4.98 |
| Esol log s | -5.81 |
| Esol solubility (mg/ml) | 0.000603 |
| Esol solubility (mol/l) | 0.00000156 |
| Esol class | Moderately |
| Ali log s | -5.74 |
| Ali solubility (mg/ml) | 0.0007 |
| Ali solubility (mol/l) | 0.00000181 |
| Ali class | Moderately |
| Silicos-it logsw | -8.56 |
| Silicos-it solubility (mg/ml) | 0.00000105 |
| Silicos-it solubility (mol/l) | 2.73E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.88 |
| Lipinski number of violations | 1 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.734 |
| Logd | 4.672 |
| Logp | 5.704 |
| F (20%) | 0.023 |
| F (30%) | 0.014 |
| Mdck | 5.36E-06 |
| Ppb | 0.9831 |
| Vdss | 3.566 |
| Fu | 0.0199 |
| Cyp1a2-inh | 0.909 |
| Cyp1a2-sub | 0.657 |
| Cyp2c19-inh | 0.791 |
| Cyp2c19-sub | 0.069 |
| Cl | 8.957 |
| T12 | 0.057 |
| H-ht | 0.295 |
| Dili | 0.879 |
| Roa | 0.469 |
| Fdamdd | 0.907 |
| Skinsen | 0.435 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.555 |
| Bcf | 3.202 |
| Igc50 | 5.098 |
| Lc50 | 6.442 |
| Lc50dm | 6.197 |
| Nr-ar | 0.052 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.759 |
| Nr-aromatase | 0.969 |
| Nr-er | 0.503 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.85 |
| Sr-atad5 | 0.67 |
| Sr-hse | 0.753 |
| Sr-mmp | 0.655 |
| Sr-p53 | 0.573 |
| Vol | 379.867 |
| Dense | 1.014 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.593 |
| Synth | 2.419 |
| Fsp3 | 0.286 |
| Mce-18 | 47.407 |
| Natural product-likeness | -1.349 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |