Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| September 23rd, 2010 |
27 |
Yes
|
Popular Name:
(6aR,8S,10aS)-10a-((4-Chlorophenyl)sulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-ol
(6aR,8S,10aS)-10a-((4-Chlorophen…
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CAS Numbers:
944949-06-8
, [944949-06-8]
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SMILES
Flexibase
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)
|
3.64 |
4.61 |
-11.73 |
1 |
4 |
0 |
64 |
414.857 |
2 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
9100 |
0.26 |
ADME/T ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
CP3A4_HUMAN |
P08684
|
Cytochrome P450 3A4, Human |
9100 |
0.26 |
ADME/T ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Aflatoxin activation and detoxification |
|
|
Xenobiotics |
|
No pre-computed analogs available. Try a structural similarity search.
