| General Information | |
|---|---|
| ZINC ID | ZINC000013781727 |
| Molecular Weight (Da) | 469 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)NN3CCCCC3)cc1OC2(C)C |
| Molecular Formula | C29N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.19 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 6.332 |
| Activity (Ki) in nM | 3.236 |
| Polar Surface Area (PSA) | 61.8 |
| 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 | 0.736 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.69 |
| Ilogp | 4.41 |
| Xlogp3 | 8.48 |
| Wlogp | 5.98 |
| Mlogp | 4.62 |
| Silicos-it log p | 5.56 |
| Consensus log p | 5.81 |
| Esol log s | -7.69 |
| Esol solubility (mg/ml) | 0.00000955 |
| Esol solubility (mol/l) | 2.04E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.65 |
| Ali solubility (mg/ml) | 0.0000001 |
| Ali solubility (mol/l) | 2.25E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.96 |
| Silicos-it solubility (mg/ml) | 0.0000508 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.14 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.377 |
| Logd | 5.175 |
| Logp | 7.719 |
| F (20%) | 0.997 |
| F (30%) | 0.947 |
| Mdck | 1.02E-05 |
| Ppb | 0.998 |
| Vdss | 2.937 |
| Fu | 0.0098 |
| Cyp1a2-inh | 0.031 |
| Cyp1a2-sub | 0.43 |
| Cyp2c19-inh | 0.299 |
| Cyp2c19-sub | 0.837 |
| Cl | 5.02 |
| T12 | 0.096 |
| H-ht | 0.856 |
| Dili | 0.092 |
| Roa | 0.532 |
| Fdamdd | 0.914 |
| Skinsen | 0.612 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.946 |
| Bcf | 1.065 |
| Igc50 | 4.961 |
| Lc50 | 5.805 |
| Lc50dm | 5.958 |
| Nr-ar | 0.39 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.401 |
| Nr-aromatase | 0.847 |
| Nr-er | 0.275 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.527 |
| Sr-are | 0.797 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.332 |
| Sr-mmp | 0.928 |
| Sr-p53 | 0.508 |
| Vol | 511.096 |
| Dense | 0.916 |
| Flex | 0.348 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.361 |
| Synth | 3.855 |
| Fsp3 | 0.69 |
| Mce-18 | 92.02 |
| Natural product-likeness | 0.992 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |