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)
|
0.94 |
5.14 |
-11.45 |
1 |
7 |
0 |
86 |
260.253 |
2 |
↓
|
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 |
3040 |
0.41 |
ADME/T ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
CP1A2_HUMAN |
P05177
|
Cytochrome P450 1A2, Human |
2419 |
0.41 |
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 |
|
|
Methylation |
|
|
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) |
|
|
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) |
|
No pre-computed analogs available. Try a structural similarity search.
