Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
4.69 |
10.57 |
-11.45 |
0 |
4 |
0 |
46 |
361.228 |
3 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
CP1A2-1-E |
Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
10000 |
0.29 |
ADME/T ≤ 10μM
|
|
CP2C9-1-E |
Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
10000 |
0.29 |
ADME/T ≤ 10μM
|
|
CP2CJ-1-E |
Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
316 |
0.38 |
ADME/T ≤ 10μM
|
|
CP2D6-1-E |
Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
10000 |
0.29 |
ADME/T ≤ 10μM
|
|
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1259 |
0.34 |
ADME/T ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Aflatoxin activation and detoxification |
|
|
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 |
|
|
CYP2E1 reactions |
|
|
Fatty acids |
|
|
Methylation |
|
|
Miscellaneous substrates |
|
|
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) |
|
|
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) |
|
|
Xenobiotics |
|
No pre-computed analogs available. Try a structural similarity search.
