Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 6Target: 12Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19408
- Core Entity Id
- 24753
- Source Entity Count
- 1
- Preferred Name
- Fraxetin
- Name En
- Pubchem Id
- 5273569
- Smiles Canonical
- COc1cc2ccc(=O)oc2c(O)c1O
- Molecular Formula
- C10H8O5
- Molecular Weight
- 208.1690
- Inchikey
- HAVWRBANWNTOJX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O
- Cas Id
- 574-84-5
- Ob Score
- 23.0409
- Mol Logp
- 1.2128
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5440
- Polar Surface Area
- 75.9900
- Molecular Volume
- 149.2000
- Alogp
- 1.3990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fraxetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fraxetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fraxetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fraxetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
fraxetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
秦皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Fraxinus rhinchophylla
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
254916_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7,8-dihydroxy-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 7,8-dihydroxy-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 7,8-dihydroxy-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1003
Role
alias
Source
TCMBank
Preferred
No
Name
574-84-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
574-84-5
Role
alias
Source
TCMBank
Preferred
No
Name
574-84-5
Role
alias
Source
HERB_v2
Preferred
No
Name
574F845
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-Dihydroxy-6-methoxy-2-benzopyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dihydroxy-6-methoxy-2-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-Dihydroxy-6-methoxy-2-benzopyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Dihydroxy-6-methoxy-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-Dihydroxy-6-methoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Dihydroxy-6-methoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dihydroxy-6-methoxy-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Dihydroxy-6-methoxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-Dihydroxy-6-methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Dihydroxy-6-methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dihydroxy-6-methoxycoumarin, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-dihydroxy-6-methoxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-dihydroxy-6-methoxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-dihydroxy-6-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NRV6E
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q4F2E
Role
alias
Source
TCMBank
Preferred
No
Name
ACon0_001071
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000442
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS224554
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-11417
Role
alias
Source
TCMBank
Preferred
No
Name
AK114503
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000277991
Role
alias
Source
TCMBank
Preferred
No
Name
AN-46013
Role
alias
Source
TCMBank
Preferred
No
Name
AX8110148
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50206215
Role
alias
Source
TCMBank
Preferred
No
Name
BG00604311
Role
alias
Source
TCMBank
Preferred
No
Name
BG01517128
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K76587808-001-03-8
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003224
Role
alias
Source
TCMBank
Preferred
No
Name
C-30832
Role
alias
Source
TCMBank
Preferred
No
Name
C09265
Role
alias
Source
TCMBank
Preferred
No
Name
CC-23048
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38759
Role
alias
Source
TCMBank
Preferred
No
Name
CD3GD44O3K
Role
alias
Source
itcmdb_public
Preferred
No
Name
CD3GD44O3K
Role
alias
Source
HERB_v2
Preferred
No
Name
CD3GD44O3K
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5169
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL54909
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL54909
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL54909
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK8E5461
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 7,8-dihydroxy-6-methoxy
Role
alias
Source
TCMBank
Preferred
No
Name
DB-050316
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00205992
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006573
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-376-2
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0632418
Role
alias
Source
TCMBank
Preferred
No
Name
Fraxetin
Role
alias
Source
TCMBank
Preferred
No
Name
Fraxetin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
HAVWRBANWNTOJX-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
I14-19210
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-249406
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001517
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001987
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004555
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007123
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002724
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001952
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001987
Role
alias
Source
TCMBank
Preferred
No
Name
KSC-11-207-12
Role
alias
Source
TCMBank
Preferred
No
Name
KUC106681N
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2693568829
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000506
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006873
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002207123
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-683-945
Role
alias
Source
TCMBank
Preferred
No
Name
N1765
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017270-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017270-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017270-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017270-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017270-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096046-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096046-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169075-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169075-02
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_735469
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100662
Role
alias
Source
TCMBank
Preferred
No
Name
SC-65962
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL43472
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112323
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001737
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1504069
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002449
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002449-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST024715
Role
alias
Source
TCMBank
Preferred
No
Name
ST24045548
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-06249
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000477
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001639
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001842
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001686
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000332
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001507
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00177
Role
alias
Source
TCMBank
Preferred
No
Name
TR-020064
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-CD3GD44O3K
Role
alias
Source
TCMBank
Preferred
No
Name
V1540
Role
alias
Source
TCMBank
Preferred
No
Name
ZB003792
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00113309
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC113309
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
日本七叶树;白蜡树;小叶梣;喜马白蜡树;欧洲七叶树;花白蜡树;毛果槭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN QI YE SHU;BAI LA SHU;XI MA BAI LA SHU;XIAO YE CEN;OU ZHOU QI YE SHU;HUA BAI LA SHU;MAO GUO QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Buckeye;Chinese Ash Bark;Manyflower Ash;Bunga Ash Bark;Horsechestnut;Flowering Ash;Nikoo Maple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
秦皮Fraxinus rhinchophylla254916_ALDRICH2H-1-Benzopyran-2-one, 7,8-dihydroxy-6-methoxy-4CN-1003574-84-5574F8457,8-Dihydroxy-6-methoxy-2-benzopyrone7,8-Dihydroxy-6-methoxy-2H-chromen-2-one7,8-Dihydroxy-6-methoxy-chromen-2-one7,8-Dihydroxy-6-methoxycoumarin7,8-Dihydroxy-6-methoxycoumarin, 98%7,8-dihydroxy-6-methoxy-2-chromenone7,8-dihydroxy-6-methoxy-coumarin7,8-dihydroxy-6-methoxychromen-2-oneAC1NRV6EAC1Q4F2EACon0_001071ACon1_000442AIDS224554AJ-11417AK114503AKOS000277991AN-46013AX8110148BDBM50206215BG00604311BG01517128BRD-K76587808-001-03-8BSPBio_003224C-30832C09265CC-23048CCG-38759CD3GD44O3KCHEBI:5169CHEMBL54909CTK8E5461Coumarin, 7,8-dihydroxy-6-methoxyDB-050316DTXSID00205992DivK1c_006573EINECS 209-376-2FT-0632418Fraxetin, analytical standardHAVWRBANWNTOJX-UHFFFAOYSA-NI14-19210InChI=1/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1HKB-249406KBio1_001517KBio2_001987KBio2_004555KBio2_007123KBio3_002724KBioGR_001952KBioSS_001987KSC-11-207-12KUC106681NMCULE-2693568829MEGxp0_000506MFCD00006873MLS002207123MolPort-001-683-945N1765NCGC00017270-01NCGC00017270-02NCGC00017270-03NCGC00017270-04NCGC00017270-05NCGC00096046-01NCGC00096046-02NCGC00169075-01NCGC00169075-02Oprea1_735469Q-100662SC-65962SCHEMBL43472SMR000112323SPBio_001737SPECTRUM1504069SR-05000002449SR-05000002449-1ST024715ST24045548STOCK1N-06249SpecPlus_000477Spectrum2_001639Spectrum3_001842Spectrum4_001686Spectrum5_000332Spectrum_001507TNP00177TR-020064UNII-CD3GD44O3KV1540ZB003792ZINC00113309ZINC1133092.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal日本七叶树;白蜡树;小叶梣;喜马白蜡树;欧洲七叶树;花白蜡树;毛果槭RI BEN QI YE SHU;BAI LA SHU;XI MA BAI LA SHU;XIAO YE CEN;OU ZHOU QI YE SHU;HUA BAI LA SHU;MAO GUO QIJapanese Buckeye;Chinese Ash Bark;Manyflower Ash;Bunga Ash Bark;Horsechestnut;Flowering Ash;Nikoo Maple
Cross References
Trusted external identifiers retained for this final record.
Cas
574-84-5
Hit
C0085
Herb
HBIN026733
Npass
NPC95162
Tcmid
7941
Tcmsp
MOL004667
Sym Map
SMIT00211
Tcm Id
154371543819079190801908121160246752467624677246784316
Pub Chem
5273569
Tcmbank
TCMBANKIN048218TCMBANKIN051655
Etcm Ingredient
Fraxetin
Itcmdb Generated
ITX-INGREDIENT-D5BD2D218C06ITX-INGREDIENT-907D1DFE80D1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50689
Jx
2.52488
Jy
2.69176
Bic
0.79841
Cic
0.39999
Phi
2.37356
Sic
0.89761
Log D
1.361
Sc 0
15
Sc 1
16
Sc 2
23
Type
Blood ingredients,Other ingredients
Alog P
1.399
Chi 0
10.9996
Chi 1
7.13022
Chi 2
6.46442
In Ch I
InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3
Mol Wt
208.169
Pmi X
67.818
Cas Id
574-84-5
Energy
17.95
Sc 3 C
6
Sc 3 P
31
Smiles
c1(OC([H])([H])[H])c([H])c(C([H])=C([H])C(=O)O2)c2c(O[H])c1O[H]
Zagreb
78
37 Flag
37
Chi 3 C
1.14299
Chi 3 P
5.68842
Chi V 0
7.85122
Chi V 1
4.15999
Chi V 2
2.94882
C Count
10
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.09781
Mol Log P
1.2128
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
51.475
Chi 3 Ch
0
Dipole X
3.12126
Dipole Y
4.55862
Dipole Z
0.00123
Iac Mean
1.531
In Ch Ikey
HAVWRBANWNTOJX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.0409297623.0409323.041
Suppress
0
Tcm Name
秦皮
Admet Bbb
-0.937
Chi V 3 C
0.3532
Chi V 3 P
2.04309
Es Sum D O
10.91
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
3
Hbd Count
2
Iac Total
35.213
Jurs Rasa
0.49869
Jurs Rncg
0.21505
Jurs Rncs
8.98648
Jurs Rpcg
0.3376
Jurs Rpcs
3.18012
Jurs Rpsa
0.5013
Jurs Sasa
353.069
Jurs Tasa
176.073
Jurs Tpsa
176.996
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
57.2463
Shadow Xz
30.0598
Shadow Yz
21.8384
Shadow Nu
3.20171
Tcm Name2
RI BEN QI YE SHU;BAI LA SHU;XI MA BAI LA SHU;XIAO YE CEN;OU ZHOU QI YE SHU;HUA BAI LA SHU;MAO GUO QI
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/秦皮/structure/fraxetin.mol2
Reference
2, 658, 660, 4304
Chi V 3 Ch
0
Dipole Mag
5.52479
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
18.981
Es Sum Ss O
9.585
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.0038
Kappa 2 Am
3.55901
Kappa 3 Am
1.57398
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.465
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.405
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.695
Es Sum Dss C
-0.595
Es Sum S Ch3
1.36
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-76.7627
Jurs Dpsa 3
64.6719
Jurs Fnsa 1
0.6087
Jurs Fnsa 2
-1.00797
Jurs Fnsa 3
-0.15639
Jurs Fpsa 1
0.39129
Jurs Fpsa 2
0.33674
Jurs Fpsa 3
0.02678
Jurs Pnsa 1
214.916
Jurs Pnsa 2
-355.882
Jurs Pnsa 3
-55.2156
Jurs Ppsa 1
138.153
Jurs Ppsa 3
9.45635
Jurs Wnsa 1
75.88
Jurs Wnsa 2
-125.651
Jurs Wnsa 3
-19.4949
Jurs Wpsa 1
48.7775
Jurs Wpsa 3
3.33874
Num Pi Bonds
0
Tcm Name En
Fraxinus rhinchophylla
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
76.791
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.399
Admet Ext Ppb
-3.34361
Drug Likeness
0.544
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.35445
Shadow Xyfrac
0.64112
Shadow Xzfrac
0.81212
Shadow Yzfrac
0.78306
Strain Energy
19.31
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
208.037
Molecular Sasa
363.595
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8862
Shadow Ylength
8.20218
Shadow Zlength
3.40009
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O
Molecular Savol
325.16
Molecule Weight
208.18
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.19671
Admet Solubility
-1.966
Canonical Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O
Herb Alias Names
574-84-57,8-Dihydroxy-6-methoxy-2H-chromen-2-one7,8-Dihydroxy-6-methoxycoumarin7,8-dihydroxy-6-methoxychromen-2-one2H-1-Benzopyran-2-one, 7,8-dihydroxy-6-methoxy-7,8-Dihydroxy-6-methoxy-chromen-2-one7,8-Dihydroxy-6-methoxy-2-benzopyroneCD3GD44O3KCHEMBL54909
Minimized Energy
-1.36
Molecular Weight
208.040
Molecular Volume
149.2
Molecular Weight
208.168
Molecule Formula
C10H8O5
Num Macro Chains
0
Molecular Formula
C10H8O5
Molecular Formula
C10H8O5
Molecular Formula
C10H8O5
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.18
Admet Ext Hepatotoxic
-2.21872
Admet Unknown Alog P98
0
Molecular Surface Area
197.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.348
Admet Ext Ppb Applicability#Md
11.4644
Fda Maximum Daily Dose (Fdamdd)
0.194
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0982
Admet Ext Ppb Applicability#Mdpvalue
0.262857
Molecular Fractional Polar Surface Area
0.384
Admet Ext Hepatotoxic Applicability#Md
10.0942
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002382
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.073147
Quantitative Estimate Of Drug Likeness（Qed）
0.544