Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| August 6th, 2004 |
14 |
Yes
|
Other Names:
1,4-Dimethyl-7-ethyl-Azulene;7-Ethyl-1,4-dimethyl-Azulene;7-Ethyl-1,4-dimethylazulene;Camazulene;Chamazulen;Chamazulene;Dimethulen;Dimethulene;Dimethwlen;Lindazulene
1,4-Dimethyl-7-ethylazulene
1,4-Dimethyl-7-ethylazulene; 7-Ethyl-1,4-dimethylazulene; Azulene, 1,4-dimethyl-7-ethyl-; Azulene, 7-ethyl-1,4-dimethyl-; BA 2784; BRN 1306577; Camazulene; Chamazulen; Chamazulene; Dimethulen; Dimethulene; EINECS 208-449-6; LS-23574
529-05-5; C09633; Chamazulene
Chamazulen [529-05-5]; (7-Ethyl-1,4-dimethylazulen)
CHAMAZULEN; [529-05-5]
Chamazulene
MFCD00800984
Download:
MOL2
SDF
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)
|
4.84 |
2.44 |
-5.65 |
0 |
0 |
0 |
0 |
184.282 |
1 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| PUBCHEM_PATENT_ID |
EP0175185A2; EP0285752A2; EP0285752B1; EP0330240A1; EP0384386A1; EP0612525A1; EP0755267A1; EP1011630A1; US4228238; US4596711; US4786497; US4908213; US4981875; US5273757; US5434122; US5578307; US5750139; US5770220; US5843979; US5902587; US6083988; US614238 |
IBM Patent Data |
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z102380-2-O |
Ileum (cluster #2 Of 3), Other |
Other |
1490 |
0.58 |
Functional ≤ 10μM
|
No pre-computed analogs available. Try a structural similarity search.
