ITCMDBv1
IngredientID 3362

3',4'-dihydroxyacetophenone

C8H8O3

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 6Ingredient: 1Target: 2Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3362
Core Entity Id
6923
Source Entity Count
1
Preferred Name
3',4'-dihydroxyacetophenone
Name En
Pubchem Id
14530
Smiles Canonical
CC(=O)c1ccc(O)c(O)c1
Molecular Formula
C8H8O3
Molecular Weight
152.1490
Inchikey
UCQUAMAQHHEXGD-UHFFFAOYSA-N
Inchi
InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
Isomeric Smiles
CC(=O)C1=CC(=C(C=C1)O)O
Cas Id
Ob Score
74.6552
Mol Logp
1.3004
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4710
Polar Surface Area
57.5300
Molecular Volume
115.2400
Alogp
1.0850

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3',4'-Dihydroxyacetophenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3',4'-dihydroxyacetophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3',4'-dihydroxyacetophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4-dihydroxyacetophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白薇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
秃毛冬青; 菊花; 白薇;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum atratum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
TU MAO DONG QING; JU HUA; BAI WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GIabrous HoIIy* ; Florists Chrysanthemum Flower; Blackend Swallowwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Radix Cynanchi Atrati
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-(2-hydroxy-4-methoxyphenyl)-7-chromanol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-(2-hydroxy-4-methoxyphenyl)chroman-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-3-(2-hydroxy-4-methoxyphenyl)-7-chromanol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-3-(2-hydroxy-4-methoxyphenyl)chroman-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-(-)-Vestitol
Role
alias
Source
TCMBank
Preferred
No
Name
1-(3,4-Dihydroxyphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3,4-Dihydroxyphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(3,4-dihydroxyphenyl)ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3,4-dihydroxyphenyl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1197-09-7
Role
alias
Source
HERB_v2
Preferred
No
Name
1197-09-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
20879-05-4
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-DIHYDROXYACETOPHENONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-DIHYDROXYACETOPHENONE
Role
alias
Source
HERB_v2
Preferred
No
Name
35878-41-2
Role
alias
Source
TCMBank
Preferred
No
Name
4-Acetopyrocatechol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetopyrocatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Acetylpyrocatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Acetylpyrocatechol
Role
alias
Source
HERB_v2
Preferred
No
Name
4CN-2332
Role
alias
Source
TCMBank
Preferred
No
Name
7,2'-dihydroxy-4'-methoxyisoflavan
Role
alias
Source
TCMBank
Preferred
No
Name
9JHS2AVR43
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4ALZ
Role
alias
Source
TCMBank
Preferred
No
Name
Acetopyrocatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetopyrocatechol
Role
alias
Source
HERB_v2
Preferred
No
Name
C10540
Role
alias
Source
TCMBank
Preferred
No
Name
C16225
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80392
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL479145
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1C3580
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone, 1-(3,4-dihydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(3,4-dihydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-039-338-174
Role
alias
Source
TCMBank
Preferred
No
Name
Qingxintong
Role
alias
Source
itcmdb_public
Preferred
No
Name
Qingxintong
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9JHS2AVR43
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-Z244UVZ669 component XRVFNNUXNVWYTI-NSHDSACASA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZB015172
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC899922
Role
alias
Source
TCMBank
Preferred
No
Name
vestitol
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
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
07OQ35LVBK
Role
alias
Source
TCMBank
Preferred
No
Name
1-(3,4-Dihydroxyphenyl)-Ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(3,4-Dihydroxyphenyl)ethanone, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
1-[3,4-bis(oxidanyl)phenyl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-acetyl-3,4-dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-Acetocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
4-acetylcatechol
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-2675
Role
alias
Source
TCMBank
Preferred
No
Name
631D869
Role
alias
Source
TCMBank
Preferred
No
Name
98%
Role
alias
Source
TCMBank
Preferred
No
Name
A1-00828
Role
alias
Source
TCMBank
Preferred
No
Name
A804342
Role
alias
Source
TCMBank
Preferred
No
Name
AB0014212
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2410
Role
alias
Source
TCMBank
Preferred
No
Name
ACM28631869
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1CIQZ
Role
alias
Source
TCMBank
Preferred
No
Name
AE-641/00345018
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-24297
Role
alias
Source
TCMBank
Preferred
No
Name
AK-42350
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS002231977
Role
alias
Source
TCMBank
Preferred
No
Name
AN-48842
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-17366
Role
alias
Source
TCMBank
Preferred
No
Name
AX8011148
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone-3',4'-dihydroxy
Role
alias
Source
TCMBank
Preferred
No
Name
Acetylpyrocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
BC220893
Role
alias
Source
TCMBank
Preferred
No
Name
C-03021
Role
alias
Source
TCMBank
Preferred
No
Name
C10675
Role
alias
Source
TCMBank
Preferred
No
Name
CC-13184
Role
alias
Source
TCMBank
Preferred
No
Name
CD-457
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:19868
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69446
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL243161
Role
alias
Source
TCMBank
Preferred
No
Name
CHM0022688
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-04514
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W008953
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4B1452
Role
alias
Source
TCMBank
Preferred
No
Name
D2345
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30152546
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydroxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone,1-(3,4-dihydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
FCH917098
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0633465
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0693227
Role
alias
Source
TCMBank
Preferred
No
Name
GS-3459
Role
alias
Source
TCMBank
Preferred
No
Name
I14-30850
Role
alias
Source
TCMBank
Preferred
No
Name
J-004179
Role
alias
Source
TCMBank
Preferred
No
Name
K418
Role
alias
Source
TCMBank
Preferred
No
Name
KB-28318
Role
alias
Source
TCMBank
Preferred
No
Name
LS-67369
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9501549860
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00016439
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-154-542
Role
alias
Source
TCMBank
Preferred
No
Name
OR345013
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem3384
Role
alias
Source
TCMBank
Preferred
No
Name
Pungenol
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-003294
Role
alias
Source
TCMBank
Preferred
No
Name
SBB061719
Role
alias
Source
TCMBank
Preferred
No
Name
SC-67020
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL144106
Role
alias
Source
TCMBank
Preferred
No
Name
ST24026855
Role
alias
Source
TCMBank
Preferred
No
Name
ST45102395
Role
alias
Source
TCMBank
Preferred
No
Name
TD1322
Role
alias
Source
TCMBank
Preferred
No
Name
TR-003294
Role
alias
Source
TCMBank
Preferred
No
Name
UCQUAMAQHHEXGD-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-07OQ35LVBK
Role
alias
Source
TCMBank
Preferred
No
Name
ZB015173
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC900177
Role
alias
Source
TCMBank
Preferred
No
Name
dihydroxyacetophenone,3,4-
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,4-dihydroxyacetophenone白薇秃毛冬青; 菊花; 白薇;Cynanchum atratumTU MAO DONG QING; JU HUA; BAI WEIGIabrous HoIIy* ; Florists Chrysanthemum Flower; Blackend SwallowwortRadix Cynanchi Atrati(3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol(3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol(3R)-3-(2-hydroxy-4-methoxyphenyl)-7-chromanol(3R)-3-(2-hydroxy-4-methoxyphenyl)chroman-7-ol(3S)-3-(2-hydroxy-4-methoxyphenyl)-7-chromanol(3S)-3-(2-hydroxy-4-methoxyphenyl)chroman-7-ol(R)-(-)-Vestitol1-(3,4-Dihydroxyphenyl)ethanone1-(3,4-dihydroxyphenyl)ethan-1-one1197-09-720879-05-435878-41-24-Acetopyrocatechol4-Acetylpyrocatechol4CN-23327,2'-dihydroxy-4'-methoxyisoflavan9JHS2AVR43AC1L4ALZAcetopyrocatecholC10540C16225CHEBI:80392CHEMBL479145CTK1C3580Ethanone, 1-(3,4-dihydroxyphenyl)-MolPort-039-338-174QingxintongUNII-9JHS2AVR43UNII-Z244UVZ669 component XRVFNNUXNVWYTI-NSHDSACASA-NZB015172ZINC899922vestitol2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal07OQ35LVBK1-(3,4-Dihydroxyphenyl)-Ethanone1-(3,4-Dihydroxyphenyl)ethanone, 9CI1-[3,4-bis(oxidanyl)phenyl]ethanone1-acetyl-3,4-dihydroxybenzene4-Acetocatechol4-acetylcatechol4CN-2675631D86998%A1-00828A804342AB0014212AC1L2410ACM28631869ACMC-1CIQZAE-641/00345018AJ-24297AK-42350AKOS002231977AN-48842ANW-17366AX8011148Acetophenone-3',4'-dihydroxyAcetylpyrocatecholBC220893C-03021C10675CC-13184CD-457CHEBI:19868CHEBI:69446CHEMBL243161CHM0022688CJ-04514CS-W008953CTK4B1452D2345DTXSID30152546DihydroxyacetophenoneEthanone,1-(3,4-dihydroxyphenyl)-FCH917098FT-0633465FT-0693227GS-3459I14-30850J-004179K418KB-28318LS-67369MCULE-9501549860MFCD00016439MolPort-000-154-542OR345013PubChem3384PungenolRTR-003294SBB061719SC-67020SCHEMBL144106ST24026855ST45102395TD1322TR-003294UCQUAMAQHHEXGD-UHFFFAOYSA-NUNII-07OQ35LVBKZB015173ZINC900177dihydroxyacetophenone,3,4-

Cross References

Trusted external identifiers retained for this final record.

Hit
C0599
Herb
HBIN007382HBIN047876
Npass
NPC150919
Tcmid
5749
Sym Map
SMIT15097
Tcm Id
828421405
Pub Chem
14530182259
Tcmbank
TCMBANKIN007813TCMBANKIN055740TCMBANKIN058930
Itcmdb Generated
ITX-INGREDIENT-E89D59C2346F

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.66353
Jx
3.06175
Jy
3.18083
Bic
0.68175
Cic
0.79589
Phi
2.02665
Sic
0.76993
Log D
0.967
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
1.085
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.77171
In Ch I
InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
Mol Wt
152.149
Pmi X
29.882930.5026
Energy
14.3314.41
Sc 3 C
4
Sc 3 P
17
Smiles
c1(C(=O)C([H])([H])[H])c([H])c(O[H])c(O[H])c([H])c1[H]c1([H])c(C(=O)C([H])([H])[H])c([H])c(O[H])c(O[H])c1[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.9714
Chi 3 P
3.58154
Chi V 0
6.03472
Chi V 1
3.13937
Chi V 2
2.25967
C Count
8
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
1.3004
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
39.849
Chi 3 Ch
0
Dipole X
1.803643.03524
Dipole Y
-2.453310.32103
Dipole Z
-0.00017-0.00039
Iac Mean
1.47135
In Ch Ikey
UCQUAMAQHHEXGD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
74.655189
Suppress
0
Tcm Name
白薇秃毛冬青; 菊花; 白薇;
Admet Bbb
-0.751
Chi V 3 C
0.31449
Chi V 3 P
1.38194
Es Sum D O
10.716
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
2
Iac Total
27.9557
Jurs Rasa
0.536270.54864
Jurs Rncg
0.32339
Jurs Rncs
15.246115.5926
Jurs Rpcg
0.41665
Jurs Rpcs
3.018973.1196
Jurs Rpsa
0.451350.46372
Jurs Sasa
301.755302.433
Jurs Tasa
161.823165.929
Jurs Tpsa
136.504139.933
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
44.713744.8517
Shadow Xz
25.366825.3703
Shadow Yz
17.632817.6859
Shadow Nu
2.762472.76277
Tcm Name2
Cynanchum atratumTU MAO DONG QING; JU HUA; BAI WEI
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/白薇/Cynanchum atratum/structure/3,4-dihydroxyacetophenone.mol2/TCM_database/2003_3d_all/2379.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
3.044963.05217
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
17.81
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.91193
Kappa 2 Am
2.81767
Kappa 3 Am
1.63458
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.973
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.09
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.139
Es Sum S Ch3
1.394
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-246.687-247.365
Jurs Dpsa 3
51.528852.6549
Jurs Fnsa 1
0.908750.90895
Jurs Fnsa 2
-1.00657-1.00679
Jurs Fnsa 3
-0.16118-0.16517
Jurs Fpsa 1
0.091040.09124
Jurs Fpsa 2
0.034830.03491
Jurs Fpsa 3
0.00920.00933
Jurs Pnsa 1
274.221274.899
Jurs Pnsa 2
-303.736-304.486
Jurs Pnsa 3
-48.7459-49.8386
Jurs Ppsa 1
27.534
Jurs Ppsa 3
2.782892.81624
Jurs Wnsa 1
82.747883.1384
Jurs Wnsa 2
-91.6539-92.0864
Jurs Wnsa 3
-14.7424-15.0391
Jurs Wpsa 1
8.308538.32717
Jurs Wpsa 3
0.841630.84981
Num Pi Bonds
0
Tcm Name En
GIabrous HoIIy* ; Florists Chrysanthemum Flower; Blackend SwallowwortRadix Cynanchi Atrati
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
58.931
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
0
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
3
Num H Donors
2
Admet Alog P98
1.085
Admet Ext Ppb
-5.16975
Drug Likeness
0.471
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.798331.79839
Shadow Xyfrac
0.710880.71401
Shadow Xzfrac
0.79432
Shadow Yzfrac
0.77450.77777
Strain Energy
15.4815.55
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
152.047
Molecular Sasa
311.791
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.392539.39369
Shadow Ylength
6.687856.6958
Shadow Zlength
3.400043.40009
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
3
Isomeric Smiles
CC(=O)C1=CC(=C(C=C1)O)O
Molecular Savol
276.565
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.86035
Admet Solubility
-0.914
Canonical Smiles
CC(=O)C1=CC(=C(C=C1)O)O
Herb Alias Names
1197-09-73,4-DIHYDROXYACETOPHENONE1-(3,4-Dihydroxyphenyl)ethanoneQingxintongAcetopyrocatecholEthanone, 1-(3,4-dihydroxyphenyl)-4-Acetylpyrocatechol1-(3,4-dihydroxyphenyl)ethan-1-one4-Acetopyrocatechol
Minimized Energy
-1.14-1.15
Molecular Volume
115.24119.7
Molecular Weight
152.147
Molecule Formula
C8H8O3
Num Macro Chains
0
Molecular Formula
C8H8O3
Molecular Formula
C8H8O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.08
Admet Ext Hepatotoxic
-2.65174
Admet Unknown Alog P98
0
Molecular Surface Area
160.51
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
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.367
Admet Ext Ppb Applicability#Md
8.85855
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.87792
Admet Ext Ppb Applicability#Mdpvalue
0.998287
Molecular Fractional Polar Surface Area
0.358
Admet Ext Hepatotoxic Applicability#Md
7.08697
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.139142
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.993609