| General Information | |
|---|---|
| ZINC ID | ZINC000040431353 |
| Molecular Weight (Da) | 375 |
| SMILES | COc1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)cc1 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.064 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.128 |
| Activity (Ki) in nM | 64.565 |
| Polar Surface Area (PSA) | 46.62 |
| 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 | 0.84033685 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.63 |
| Xlogp3 | 3.69 |
| Wlogp | 3.55 |
| Mlogp | 2.54 |
| Silicos-it log p | 3.63 |
| Consensus log p | 3.41 |
| Esol log s | -4.57 |
| Esol solubility (mg/ml) | 1.01E-02 |
| Esol solubility (mol/l) | 2.68E-05 |
| Esol class | Moderately |
| Ali log s | -4.36 |
| Ali solubility (mg/ml) | 1.64E-02 |
| Ali solubility (mol/l) | 4.37E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.54 |
| Silicos-it solubility (mg/ml) | 1.08E-05 |
| Silicos-it solubility (mol/l) | 2.88E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.97 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.61 |
| Logd | 3.701 |
| Logp | 3.969 |
| F (20%) | 0.044 |
| F (30%) | 0.58 |
| Mdck | 1.59E-05 |
| Ppb | 0.9509 |
| Vdss | 3.019 |
| Fu | 0.0514 |
| Cyp1a2-inh | 0.382 |
| Cyp1a2-sub | 0.942 |
| Cyp2c19-inh | 0.842 |
| Cyp2c19-sub | 0.501 |
| Cl | 10.463 |
| T12 | 0.134 |
| H-ht | 0.946 |
| Dili | 0.933 |
| Roa | 0.889 |
| Fdamdd | 0.893 |
| Skinsen | 0.898 |
| Ec | 0.005 |
| Ei | 0.032 |
| Respiratory | 0.986 |
| Bcf | 2.154 |
| Igc50 | 4.629 |
| Lc50 | 6.25 |
| Lc50dm | 6.683 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.881 |
| Nr-aromatase | 0.944 |
| Nr-er | 0.597 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.696 |
| Sr-atad5 | 0.407 |
| Sr-hse | 0.164 |
| Sr-mmp | 0.596 |
| Sr-p53 | 0.594 |
| Vol | 398.981 |
| Dense | 0.94 |
| Flex | 25 |
| Nstereo | 0.2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.737 |
| Fsp3 | 3.111 |
| Mce-18 | 0.261 |
| Natural product-likeness | 62.241 |
| Alarm nmr | -0.888 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |