Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 7Target: 12Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36572
- Core Entity Id
- 43844
- Source Entity Count
- 1
- Preferred Name
- Vitexin
- Name En
- Pubchem Id
- 5280441
- Smiles Canonical
- O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
- Molecular Formula
- C21H20O10
- Molecular Weight
- 432.3810
- Inchikey
- SGEWCQFRYRRZDC-FKRBRYKNSA-N
- Inchi
- InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
- Cas Id
- 3681-93-4
- Ob Score
- 14.8269
- Mol Logp
- 0.0917
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3000
- Polar Surface Area
- 177.1400
- Molecular Volume
- 311.4400
- Alogp
- 0.0180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7-Dihydroxy-2-(4-Hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,7-Dihydroxy-2-(4-Hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2r,3r,4r,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2r,3r,4r,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vitexin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vitexin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vitexin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vitexin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vitexin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
浮萍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Spirodela polyrrhiza
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol
Role
alias
Source
TCMBank
Preferred
No
Name
3681-93-4
Role
alias
Source
HERB_v2
Preferred
No
Name
3681-93-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3681-93-4
Role
alias
Source
TCMBank
Preferred
No
Name
49513_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-beta-D-glucopyranosyl-2-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone
Role
alias
Source
TCMBank
Preferred
No
Name
521-33-5
Role
alias
Source
TCMBank
Preferred
No
Name
8-C-beta-glucopyranosylapigenin
Role
alias
Source
TCMBank
Preferred
No
Name
8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-beta-D-Glucopyranosyl-apigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-beta-D-Glucopyranosyl-apigenin
Role
alias
Source
TCMBank
Preferred
No
Name
8-beta-D-Glucopyranosyl-apigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8C-hexosyl apigenin
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS026705
Role
alias
Source
TCMBank
Preferred
No
Name
Apigenin 8-C-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Apigenin 8-C-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Apigenin-8-C-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
C01460
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16954
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:57963
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 222-963-8
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 222-963-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 222-963-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavone, 8-D-glucosyl-4',5,7-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163642-01
Role
alias
Source
TCMBank
Preferred
No
Name
ORIENTOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
ORIENTOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9VP70K75OK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9VP70K75OK
Role
alias
Source
itcmdb_public
Preferred
No
Name
VITEXINA
Role
alias
Source
itcmdb_public
Preferred
No
Name
VITEXINA
Role
alias
Source
HERB_v2
Preferred
No
Name
VITEXINE
Role
alias
Source
HERB_v2
Preferred
No
Name
VITEXINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
vitexin
Role
alias
Source
TCMBank
Preferred
No
Name
vitexin anion
Role
alias
Source
TCMBank
Preferred
No
Name
vitexin-7-olate
Role
alias
Source
TCMBank
Preferred
No
Name
vitexin-7-olate anion
Role
alias
Source
TCMBank
Preferred
No
Name
vitexin-7-olate(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
apigenin 8-C-beta-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
葫芦巴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Trigonella foenum-graecum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,7-Dihydroxy-2-(4-Hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Chromone浮萍Spirodela polyrrhiza(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol3681-93-449513_FLUKA4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-beta-D-glucopyranosyl-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone521-33-58-C-beta-glucopyranosylapigenin8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one8-beta-D-Glucopyranosyl-apigenin8C-hexosyl apigeninAIDS026705Apigenin 8-C-glucosideApigenin-8-C-glucosideC01460CHEBI:16954CHEBI:57963EINECS 222-963-8Flavone, 8-D-glucosyl-4',5,7-trihydroxy-NCGC00163642-01ORIENTOSIDEUNII-9VP70K75OKVITEXINAVITEXINEvitexin anionvitexin-7-olatevitexin-7-olate anionvitexin-7-olate(1-)1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersingapigenin 8-C-beta-glucopyranoside葫芦巴Trigonella foenum-graecum13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
3681-93-4521-33-5
Hit
C0483
Herb
HBIN011265HBIN048102
Npass
NPC209846
Tcmid
2256523625
Tcmsp
MOL004925MOL008889
Sym Map
SMIT00218SMIT10100SMIT18401
Tcm Id
14817189189392087424267
Pub Chem
52804419910645
Tcmbank
TCMBANKIN030956TCMBANKIN036837TCMBANKIN014428
Etcm Ingredient
Vitexinapigenin 8-C-beta-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-D08836F7DE47ITX-INGREDIENT-1C350B54886AITX-INGREDIENT-950BD3B07DC6
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.17146
Jx
1.75562
Jy
1.85555
Bic
0.77359
Cic
0.78273
Phi
5.74604
Sic
0.842
Log D
-0.598
Sc 0
31
Sc 1
34
Sc 2
51
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
0.018
Chi 0
22.4469
Chi 1
14.7225
Chi 2
13.8828
In Ch I
InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21-/m1/s1
Mol Wt
432.3810000000001
Pmi X
463.45
Cas Id
3681-93-4
Energy
42.36
Sc 3 C
14
Sc 3 P
72
Smiles
c1([H])c(C2=C([H])C(c3c(c([C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])c(O[H])c([H])c3O[H])O2)=O)c([H])c([H])c(O[H])c1[H]
Zagreb
170
37 Flag
37
Chi 3 C
2.56752
Chi 3 P
12.3515
Chi V 0
15.9132
Chi V 1
9.35174
Chi V 2
7.30387
C Count
21
Kappa 1
24.1349
Kappa 2
9.70011
Kappa 3
4.53703
Mol Log P
0.09170000000000023
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
105.246
Chi 3 Ch
0
Dipole X
2.16102
Dipole Y
6.27091
Dipole Z
0.18705
Iac Mean
1.51759
In Ch Ikey
SGEWCQFRYRRZDC-FKRBRYKNSA-NSGEWCQFRYRRZDC-VPRICQMDSA-N
Is Chiral
0
Ob Score
14.8268877614.82688814.8273.053.0500363.050036243
Suppress
0
Tcm Name
浮萍
Chi V 3 C
1.01298
Chi V 3 P
5.32643
Es Sum D O
12.741
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
3
Hbd Count
7
Iac Total
77.3972
Jurs Rasa
0.48338
Jurs Rncg
0.10469
Jurs Rncs
4.57677
Jurs Rpcg
0.13628
Jurs Rpcs
0.98751
Jurs Rpsa
0.51661
Jurs Sasa
566.614
Jurs Tasa
273.891
Jurs Tpsa
292.723
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
113.326
Shadow Xz
48.3715
Shadow Yz
38.1919
Shadow Nu
3.43825
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/浮萍/structure/vitexin.mol2
Chi V 3 Ch
0
Dipole Mag
6.63546
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
70.263
Es Sum Ss O
11.294
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7118
Kappa 2 Am
8.20416
Kappa 3 Am
3.69887
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
6.58
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.636
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.113
Es Sum Dss C
-0.624
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
-261.808
Jurs Dpsa 3
122.8
Jurs Fnsa 1
0.73102
Jurs Fnsa 2
-2.74797
Jurs Fnsa 3
-0.19453
Jurs Fpsa 1
0.26897
Jurs Fpsa 2
0.38148
Jurs Fpsa 3
0.0222
Jurs Pnsa 1
414.211
Jurs Pnsa 2
-1557.03
Jurs Pnsa 3
-110.219
Jurs Ppsa 1
152.403
Jurs Ppsa 3
12.5814
Jurs Wnsa 1
234.698
Jurs Wnsa 2
-882.237
Jurs Wnsa 3
-62.4517
Jurs Wpsa 1
86.3537
Jurs Wpsa 3
7.12877
Num Pi Bonds
0
Tcm Name En
Spirodela polyrrhiza
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
180.869
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.694
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.874
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
7
Admet Alog P98
0.019
Admet Ext Ppb
-7.79268
Drug Likeness
0.3
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
10
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
3.38896
Shadow Xyfrac
0.62057
Shadow Xzfrac
0.72966
Shadow Yzfrac
0.71907
Strain Energy
40.59
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
432.106
Molecular Sasa
590.605
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.0974
Shadow Ylength
12.0957
Shadow Zlength
4.391
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecular Savol
523.996
Molecule Weight
432.41
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.76023
Admet Solubility
-2.746
Canonical Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O
Minimized Energy
1.77
Molecular Weight
432.110
Molecular Volume
311.44
Molecular Weight
432.378432.38
Molecule Formula
C21H20O10
Num Macro Chains
0
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
304.063
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.785
Admet Ext Hepatotoxic
-1.05365
Admet Unknown Alog P98
0
Molecular Surface Area
389.24
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
10
Molecular Polar Surface Area
177.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.514
Admet Ext Ppb Applicability#Md
13.5268
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5464
Admet Ext Ppb Applicability#Mdpvalue
0.00079
Molecular Fractional Polar Surface Area
0.455
Admet Ext Hepatotoxic Applicability#Md
11.0453
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00536
Quantitative Estimate Of Drug Likeness（Qed）
0.300