ITCMDBv1
IngredientID 23552

Trifolin

C21H20O11

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23552
Core Entity Id
29363
Source Entity Count
1
Preferred Name
Trifolin
Name En
Pubchem Id
5282149
Smiles Canonical
O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
Molecular Formula
C21H20O11
Molecular Weight
448.3800
Inchikey
JPUKWEQWGBDDQB-DTGCRPNFSA-N
Inchi
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O
Cas Id
23627-87-4
Ob Score
19.6090
Mol Logp
-0.2445
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.2790
Polar Surface Area
186.3600
Molecular Volume
323.1000
Alogp
-0.0580

Names

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

Name
Kaempferol,3-Galactoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol 3-O--beta-D-galactopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kaempferol 3-O-galactoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kaempferol 3-o-beta-d-galactopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol 3-o-galactoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol 3-o-galactoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol,3-Galactoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol,3-galactoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol,3-galactoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol-3-O-galactoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kaempferol-3-o-beta-d-galactopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trifolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trifolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
kaempferol 3-galactoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
kaempferol,3-galactoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柿蒂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
钩藤;针珠梅;胡枝子;桃花;集字木;高聪珍珠梅;红车轴草;人参;蟋蟀;石苇;小雪人参;高丛珍珠梅;刺菠;大金钱草(金钱草;台湾黄檗;三消草;石韦;珍珠梅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU TENG;ZHEN ZHU MEI;CI BO;REN SHEN;HU ZHI ZI;TAO HUA;JI ZI MU;GAO CONG ZHEN ZHU MEI;HONG CHE ZHOU CAO;REN SHEN;XI SHU;SHI WEI;XIAO XUE REN SHEN;GAO CONG ZHEN ZHU MEI;Ural Falsespiraea;SAN XIAO CAO;HU ZHI ZI;CI BO;DA JIN QIAN CAO;TAI WAN HUANG BO;XIAO XUE REN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHI DI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sharpleaf Gambirplant ;Ural Falsespiraea ;Hirsute Respberry;Ginseng ;Shrub Lespedeza ;Peach Flower ;Racemose Adina;Tree Falsespiraea;Red Clover;Ginseng;Common Camptotheac;Japanese Felt Fern Frond ;Woolly Lespedeza ;Tree Falsespiraea;Shrub Lespedeza;Hirsute Respberry ;Christina Loosestrife;Taiwan Corktree*;Woolly Lespedeza;White Clover;Japanese Felt Fern Frond;White Clover
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
23627-87-4
Role
alias
Source
HERB_v2
Preferred
No
Name
23627-87-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7CKD5ET5SP
Role
alias
Source
HERB_v2
Preferred
No
Name
7CKD5ET5SP
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000322
Role
alias
Source
TCMBank
Preferred
No
Name
C12626
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:31742
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:31742
Role
alias
Source
itcmdb_public
Preferred
No
Name
KAEMPFEROL 3-O-GALACTOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol 3-O-beta-D-galactoside
Role
alias
Source
TCMBank
Preferred
No
Name
Kaempferol 3-O-beta-D-galactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol 3-O-beta-D-galactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-galactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-galactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol-3-O-galactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol-3-O-galactoside
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111663
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000499
Role
alias
Source
TCMBank
Preferred
No
Name
Trifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Trifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trifolin
Role
alias
Source
TCMBank
Preferred
No
Name
Trifolioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Trifolioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
trifoliin
Role
alias
Source
HERB_v2
Preferred
No
Name
trifoliin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Kaempferol,3-GalactosideKaempferol 3-O--beta-D-galactopyranosideKaempferol 3-O-galactosideKaempferol 3-o-beta-d-galactopyranosideKaempferol-3-O-galactosideKaempferol-3-o-beta-d-galactopyranosidekaempferol 3-galactoside柿蒂钩藤;针珠梅;胡枝子;桃花;集字木;高聪珍珠梅;红车轴草;人参;蟋蟀;石苇;小雪人参;高丛珍珠梅;刺菠;大金钱草(金钱草;台湾黄檗;三消草;石韦;珍珠梅GOU TENG;ZHEN ZHU MEI;CI BO;REN SHEN;HU ZHI ZI;TAO HUA;JI ZI MU;GAO CONG ZHEN ZHU MEI;HONG CHE ZHOU CAO;REN SHEN;XI SHU;SHI WEI;XIAO XUE REN SHEN;GAO CONG ZHEN ZHU MEI;Ural Falsespiraea;SAN XIAO CAO;HU ZHI ZI;CI BO;DA JIN QIAN CAO;TAI WAN HUANG BO;XIAO XUE REN SHENSHI DISharpleaf Gambirplant ;Ural Falsespiraea ;Hirsute Respberry;Ginseng ;Shrub Lespedeza ;Peach Flower ;Racemose Adina;Tree Falsespiraea;Red Clover;Ginseng;Common Camptotheac;Japanese Felt Fern Frond ;Woolly Lespedeza ;Tree Falsespiraea;Shrub Lespedeza;Hirsute Respberry ;Christina Loosestrife;Taiwan Corktree*;Woolly Lespedeza;White Clover;Japanese Felt Fern Frond;White Clover23627-87-45,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone7CKD5ET5SPACon1_000322C12626CHEBI:31742Kaempferol 3-O-beta-D-galactosideLMPK12111663MEGxp0_000499Trifoliosidetrifoliin5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
23627-87-4
Herb
HBIN031784HBIN031878HBIN031879HBIN031910HBIN047030
Npass
NPC135391NPC78263
Tcmid
12044216183618338721
Tcmsp
MOL004375MOL007196MOL009799
Sym Map
SMIT01651SMIT06303SMIT08678SMIT10883
Tcm Id
1889024142374
Pub Chem
52821495488283
Tcmbank
TCMBANKIN001815TCMBANKIN013243TCMBANKIN024960TCMBANKIN036755TCMBANKIN040961TCMBANKIN057462
Etcm Ingredient
Kaempferol 3-O--beta-D-galactopyranosideKaempferol-3-O-galactosideTrifolinkaempferol 3-galactoside
Itcmdb Generated
ITX-INGREDIENT-57F66D0BF12FITX-INGREDIENT-A5082FA83297ITX-INGREDIENT-A7A258F3895BITX-INGREDIENT-D9ACA8080F0FITX-INGREDIENT-E6819B49B398ITX-INGREDIENT-E90459356103ITX-INGREDIENT-FA8A424F3991

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.05422
Jx
1.70475
Jy
1.81856
Bic
0.74714
Cic
0.94577
Phi
6.20161
Sic
0.81084
Log D
-0.499-1.185
Sc 0
32
Sc 1
35
Sc 2
52
Type
Other ingredients
Alog P
-0.058
Chi 0
23.154
Chi 1
15.2056
Chi 2
14.3109
In Ch I
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1
Mol Wt
448.3800000000001
Pmi X
591.089608.97611.513
Cas Id
23627-87-4
Energy
38.8441.4761.94
Sc 3 C
14
Sc 3 P
72
Smiles
C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(c4c(O1)c([H])c(O[H])c([H])c4O[H])=OC1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)Oc1(O[H])c([H])c([H])c(C2=C(O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)C(=O)c4c(c([H])c(O[H])c([H])c4O[H])O2)c([H])c1[H]c1([H])c(O[H])c(C(=O)C(O[C@]2([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)=C(c3c([H])c([H])c(O[H])c([H])c3[H])O4)c4c([H])c1O[H]
Zagreb
174
37 Flag
37
Chi 3 C
2.63279
Chi 3 P
12.6046
Chi V 0
16.3214
Chi V 1
9.50289
Chi V 2
7.28946
C Count
21
Kappa 1
25.1037
Kappa 2
10.318
Kappa 3
5.03472
Mol Log P
-0.2445000000000004
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
106.165
Chi 3 Ch
0
Dipole X
0.560431.78932.11739
Dipole Y
2.618863.342495.08264
Dipole Z
-1.84189-4.534151.4758
Iac Mean
1.53253
In Ch Ikey
JPUKWEQWGBDDQB-DTGCRPNFSA-N
Is Chiral
0
Ob Score
19.60919.609205619.6092062.7733.097105504
Suppress
01
Tcm Name
大金钱草柿蒂钩藤;针珠梅;胡枝子;桃花;集字木;高聪珍珠梅;红车轴草;人参;蟋蟀;石苇;小雪人参;高丛珍珠梅;刺菠;大金钱草(金钱草;台湾黄檗;三消草;石韦;珍珠梅
Chi V 3 C
0.98145
Chi V 3 P
5.1296
Es Sum D O
13.224
Es Sum T N
0
E Adj Equ
513.528
E Adj Mag
696.846
Hba Count
4
Hbd Count
7
Iac Total
79.6919
Jurs Rasa
0.450620.476220.47976
Jurs Rncg
0.09747
Jurs Rncs
2.81983.613524.74144
Jurs Rpcg
0.13399
Jurs Rpcs
0.744370.873820.93855
Jurs Rpsa
0.520230.523770.54937
Jurs Sasa
589.007591.364605.653
Jurs Tasa
272.925281.62282.586
Jurs Tpsa
306.421309.745332.729
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
112.127113.938114.338
Shadow Xz
49.14850.970351.1556
Shadow Yz
47.446948.859949.3975
Shadow Nu
2.690992.715272.93692
Tcm Name2
DA JIN QIAN CAOGOU TENG;ZHEN ZHU MEI;CI BO;REN SHEN;HU ZHI ZI;TAO HUA;JI ZI MU;GAO CONG ZHEN ZHU MEI;HONG CHE ZHOU CAO;REN SHEN;XI SHU;SHI WEI;XIAO XUE REN SHEN;GAO CONG ZHEN ZHU MEI;Ural Falsespiraea;SAN XIAO CAO;HU ZHI ZI;CI BO;DA JIN QIAN CAO;TAI WAN HUANG BO;XIAO XUE REN SHEN
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/4657.mol2/TCM_database/2003_3d_all/8537.mol2/TCM_database/5.理气药(22-22)/柿蒂/Structure/kaempferol 3-galactoside.mol2
Reference
22,6,660
Chi V 3 Ch
0
Dipole Mag
4.06845.266025.80596
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
69.111
Es Sum Ss O
16.581
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.6371
Kappa 2 Am
8.76666
Kappa 3 Am
4.13205
Num Hdonors
7
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.479
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.267
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.596
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-321.396-329.55-353.017
Jurs Dpsa 3
129.619130.087137.932
Jurs Fnsa 1
0.772820.778630.79143
Jurs Fnsa 2
-3.12035-3.14379-3.19547
Jurs Fnsa 3
-0.19545-0.19619-0.20531
Jurs Fpsa 1
0.208560.221360.22717
Jurs Fpsa 2
0.347990.369350.37904
Jurs Fpsa 3
0.022430.023780.02461
Jurs Pnsa 1
455.202460.457479.335
Jurs Pnsa 2
-1837.9-1859.12-1935.34
Jurs Pnsa 3
-115.121-116.019-124.343
Jurs Ppsa 1
126.318130.907133.806
Jurs Ppsa 3
13.589114.067814.4979
Jurs Wnsa 1
268.117272.298290.311
Jurs Wnsa 2
-1082.54-1099.42-1172.15
Jurs Wnsa 3
-67.8071-68.6098-75.3087
Jurs Wpsa 1
76.50577.413878.8124
Jurs Wpsa 3
8.230278.31928.5394
Num Pi Bonds
0
Tcm Name En
Christina LoosestrifeSHI DISharpleaf Gambirplant ;Ural Falsespiraea ;Hirsute Respberry;Ginseng ;Shrub Lespedeza ;Peach Flower ;Racemose Adina;Tree Falsespiraea;Red Clover;Ginseng;Common Camptotheac;Japanese Felt Fern Frond ;Woolly Lespedeza ;Tree Falsespiraea;Shrub Lespedeza;Hirsute Respberry ;Christina Loosestrife;Taiwan Corktree*;Woolly Lespedeza;White Clover;Japanese Felt Fern Frond;White Clover
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.707
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.162
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
-0.057
Admet Ext Ppb
-17.0725
Drug Likeness
0.279
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
0
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
11
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
32
Rad Of Gyration
3.813943.837213.8773
Shadow Xyfrac
0.551230.556370.57481
Shadow Xzfrac
0.633680.66510.67282
Shadow Yzfrac
0.639790.674170.6876
Strain Energy
37.6638.4242.46
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
448.101
Molecular Sasa
605.043
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.16514.738914.9161
Shadow Ylength
13.771113.857113.9431
Shadow Zlength
5.078815.216765.47712
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O
Molecular Savol
536.023
Molecule Weight
448.41
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.32548
Admet Solubility
-3.195
Canonical Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Minimized Energy
1.1819.483.05
Molecular Weight
448.100450.120
Molecular Volume
323.1324.13327.9
Molecular Weight
448.377448.38448.4 g/mol
Molecule Formula
C21H20O11
Num Macro Chains
0
Molecular Formula
C21H20O11C21H22O11
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1651.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.847
Admet Ext Hepatotoxic
-3.41648
Admet Unknown Alog P98
0
Molecular Surface Area
401.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.512
Admet Ext Ppb Applicability#Md
12.3036
Fda Maximum Daily Dose (Fdamdd)
0.0030.0070.011
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5691
Admet Ext Ppb Applicability#Mdpvalue
0.045567
Molecular Fractional Polar Surface Area
0.463
Admet Ext Hepatotoxic Applicability#Md
9.9593
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000831
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.098203
Quantitative Estimate Of Drug Likeness（Qed）
0.2790.312