Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 10Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6675
- Core Entity Id
- 10598
- Source Entity Count
- 1
- Preferred Name
- Isoscoparin
- Name En
- Pubchem Id
- 442611
- Smiles Canonical
- COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O
- Molecular Formula
- C22H22O11
- Molecular Weight
- 462.4070
- Inchikey
- HXITYQTUNBGSOA-GSVZXUNASA-N
- Inchi
- InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=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)O
- Cas Id
- 20013-23-4
- Ob Score
- 16.4240
- Mol Logp
- -0.2359
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2540
- Polar Surface Area
- 186.3600
- Molecular Volume
- 332.0200
- Alogp
- 0.0020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7-Dihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Isoscoparin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7-Dihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoscoparin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoscoparin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoscoparin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isoscoparin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青黛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Isatis indigotica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indigo Naturalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol
Role
alias
Source
TCMBank
Preferred
No
Name
20013-23-4
Role
alias
Source
TCMBank
Preferred
No
Name
20013-23-4
Role
alias
Source
HERB_v2
Preferred
No
Name
20013-23-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-[(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-hydroxy-3-methoxy-phenyl)-6-[(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-hydroxy-3-methoxy-phenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-[(2S,3R,4S,5S,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-hydroxy-3-methoxy-phenyl)-6-[(2S,3R,4S,5S,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-hydroxy-3-methoxy-phenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(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-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
C-Glucosyl-6 chrysoeriol
Role
alias
Source
TCMBank
Preferred
No
Name
C-Glucosyl-6 chrysoeriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
C-Glucosyl-6 chrysoeriol
Role
alias
Source
HERB_v2
Preferred
No
Name
C05990
Role
alias
Source
itcmdb_public
Preferred
No
Name
C05990
Role
alias
Source
TCMBank
Preferred
No
Name
C05990
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:18200
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL5266276
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5266276
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysoeriol 6-C-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysoeriol 6-C-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Chrysoeriol 6-C-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoscoparine
Role
alias
Source
TCMBank
Preferred
No
Name
Isoscoparine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoscoparine
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110738
Role
alias
Source
TCMBank
Preferred
No
Name
isoscoparin
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,7-Dihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One(-)-Isoscoparin青黛Isatis indigoticaIndigo Naturalis(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol20013-23-45,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenoneC-Glucosyl-6 chrysoeriolC05990CHEBI:18200CHEMBL5266276Chrysoeriol 6-C-glucosideIsoscoparineLMPK121107382.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
20013-23-4
Herb
HBIN011259HBIN031226
Npass
NPC111249
Tcmid
11696
Tcmsp
MOL002319MOL008983MOL011110
Sym Map
SMIT04584SMIT10181SMIT16081
Tcm Id
3342
Pub Chem
4426115318663
Tcmbank
TCMBANKIN014730TCMBANKIN038964
Etcm Ingredient
(-)-Isoscoparin5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Itcmdb Generated
ITX-INGREDIENT-53D5E7A0CC00ITX-INGREDIENT-8ED40B050387
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.3091
Jx
1.66611
Jy
1.76789
Bic
0.78929
Cic
0.73529
Phi
6.44066
Sic
0.85423
Log D
-0.544
Sc 0
33
Sc 1
36
Sc 2
54
Type
Other ingredients
Alog P
0.002
Chi 0
24.0242
Chi 1
15.6711
Chi 2
14.5596
In Ch I
InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1InChI=1S/C22H22O12/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)21(18(16)28)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-24,26-30H,7H2,1H3/t15-,17-,19+,20-,22+/m1/s1
Mol Wt
462.407478.4060000000001
Pmi X
227.882
Cas Id
20013-23-4
Energy
43.71
Sc 3 C
15
Sc 3 P
77
Smiles
c1([C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c(O[H])c([H])c(OC(c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])=C([H])C4=O)c4c1O[H]
Zagreb
180
37 Flag
37
Chi 3 C
2.66854
Chi 3 P
13.2926
Chi V 0
17.2441
Chi V 1
9.88078
Chi V 2
7.64212
C Count
22
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
4.85748
Mol Log P
-0.23590000000000050.1002999999999997
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2
Alog P Mr
111.71
Chi 3 Ch
0
Dipole X
0.98821
Dipole Y
5.12278
Dipole Z
-0.29722
Iac Mean
1.52192
In Ch Ikey
HXITYQTUNBGSOA-GSVZXUNASA-NKOMUHHCFAXYRPO-DGHBBABESA-N
Is Chiral
0
Ob Score
16.42416.42441816.4244184120.9049917320.90499220.905
Suppress
01
Tcm Name
青黛
Chi V 3 C
1.06117
Chi V 3 P
5.65162
Es Sum D O
12.864
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
4
Hbd Count
7
Iac Total
83.706
Jurs Rasa
0.50229
Jurs Rncg
0.09747
Jurs Rncs
4.32382
Jurs Rpcg
0.12095
Jurs Rpcs
0.84719
Jurs Rpsa
0.4977
Jurs Sasa
629.909
Jurs Tasa
316.399
Jurs Tpsa
313.51
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
121.92
Shadow Xz
59.5417
Shadow Yz
30.9868
Shadow Nu
4.5415
Tcm Name2
Isatis indigotica
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/青黛/Isatis indigotica/structure/isoscoparin.mol2
Chi V 3 Ch
0
Dipole Mag
5.22568
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
70.877
Es Sum Ss O
16.132
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.6029
Kappa 2 Am
9.0049
Kappa 3 Am
4.0035
Num Hdonors
7
Num Chains
11
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
5.286
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.901
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.085
Es Sum Dss C
-0.633
Es Sum S Ch3
1.353
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-136.712
Jurs Dpsa 3
132.123
Jurs Fnsa 1
0.60851
Jurs Fnsa 2
-2.45687
Jurs Fnsa 3
-0.18441
Jurs Fpsa 1
0.39148
Jurs Fpsa 2
0.62563
Jurs Fpsa 3
0.02534
Jurs Pnsa 1
383.311
Jurs Pnsa 2
-1547.6
Jurs Pnsa 3
-116.158
Jurs Ppsa 1
246.598
Jurs Ppsa 3
15.9655
Jurs Wnsa 1
241.451
Jurs Wnsa 2
-974.849
Jurs Wnsa 3
-73.1687
Jurs Wpsa 1
155.334
Jurs Wpsa 3
10.0568
Num Pi Bonds
0
Tcm Name En
Indigo Naturalis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
-0.711
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.025
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
0.002
Admet Ext Ppb
-7.12561
Drug Likeness
0.2540.278
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
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
1112
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
4.05317
Shadow Xyfrac
0.63795
Shadow Xzfrac
0.71335
Shadow Yzfrac
0.73636
Strain Energy
42.14
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
462.116
Molecular Sasa
626.791
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4696
Shadow Ylength
9.81583
Shadow Zlength
4.28703
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)C2=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)OCOC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Molecular Savol
554.814
Molecule Weight
461.43478.44
Num Atom Classes
33
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.33161
Admet Solubility
-3.084
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)OCOC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Minimized Energy
1.57
Molecular Weight
462.120478.110
Molecular Volume
332.02
Molecular Weight
462.4462.403
Molecule Formula
C22H22O11
Num Macro Chains
0
Molecular Formula
C22H22O11C22H22O12
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11C22H22O12
Num Rotatable Bonds
45
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4584.0
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
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.835
Admet Ext Hepatotoxic
-3.62251
Admet Unknown Alog P98
0
Molecular Surface Area
424.6
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
0.494
Admet Ext Ppb Applicability#Md
14.5442
Fda Maximum Daily Dose (Fdamdd)
0.0210.029
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.182
Admet Ext Ppb Applicability#Mdpvalue
8e-06
Molecular Fractional Polar Surface Area
0.438
Admet Ext Hepatotoxic Applicability#Md
11.5748
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000851
Quantitative Estimate Of Drug Likeness（Qed）
0.2540.278