| General Information | |
|---|---|
| ZINC ID | ZINC000071316015 |
| Molecular Weight (Da) | 379 |
| SMILES | CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCOCC3)CC2)no1 |
| Molecular Formula | C18N5O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.081 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 27 |
| LogP | 3.009 |
| Activity (Ki) in nM | 177.828 |
| Polar Surface Area (PSA) | 91.15 |
| 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 | 0.59688961 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.72 |
| Ilogp | 3.18 |
| Xlogp3 | 0.86 |
| Wlogp | 0.63 |
| Mlogp | 0.91 |
| Silicos-it log p | 0.33 |
| Consensus log p | 1.18 |
| Esol log s | -2.48 |
| Esol solubility (mg/ml) | 1.27E+00 |
| Esol solubility (mol/l) | 3.35E-03 |
| Esol class | Soluble |
| Ali log s | -2.36 |
| Ali solubility (mg/ml) | 1.66E+00 |
| Ali solubility (mol/l) | 4.39E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -2.58 |
| Silicos-it solubility (mg/ml) | 9.89E-01 |
| Silicos-it solubility (mol/l) | 2.61E-03 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8 |
| 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 | 1 |
| Synthetic accessibility | 3.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.375 |
| Logd | 1.813 |
| Logp | 1.953 |
| F (20%) | 0.77 |
| F (30%) | 0.97 |
| Mdck | 6.24E-06 |
| Ppb | 0.75 |
| Vdss | 0.9 |
| Fu | 0.3224 |
| Cyp1a2-inh | 0.042 |
| Cyp1a2-sub | 0.136 |
| Cyp2c19-inh | 0.456 |
| Cyp2c19-sub | 0.857 |
| Cl | 4.59 |
| T12 | 0.903 |
| H-ht | 0.943 |
| Dili | 0.947 |
| Roa | 0.916 |
| Fdamdd | 0.044 |
| Skinsen | 0.591 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.047 |
| Bcf | 0.275 |
| Igc50 | 1.881 |
| Lc50 | 2.054 |
| Lc50dm | 3.382 |
| Nr-ar | 0.736 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.187 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.299 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.735 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.233 |
| Sr-mmp | 0.158 |
| Sr-p53 | 0.014 |
| Vol | 373.814 |
| Dense | 1.014 |
| Flex | 21 |
| Nstereo | 0.238 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.737 |
| Fsp3 | 3.252 |
| Mce-18 | 0.722 |
| Natural product-likeness | 49.032 |
| Alarm nmr | -0.94 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |