ITCMDBv1
IngredientID 19344

Ononin

C22H22O9

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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19344
Core Entity Id
24682
Source Entity Count
1
Preferred Name
Ononin
Name En
Pubchem Id
12313740
Smiles Canonical
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O
Molecular Formula
C22H22O9
Molecular Weight
430.4090
Inchikey
MGJLSBDCWOSMHL-MIUGBVLSSA-N
Inchi
InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3
Isomeric Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O
Cas Id
486-62-4
Ob Score
11.5221
Mol Logp
0.6473
Num H Donors
4
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.4590
Polar Surface Area
134.9100
Molecular Volume
323.1000
Alogp
0.6780

Names

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

Name
Formononetin-7-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Formononetin-7-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Formononetin-7-O-Beta-D-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Formononetin-7-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Formononetin-7-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Formononetin-7-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Formononetin-7-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Formononetin-7-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ononin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ononin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ononin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ononin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
formononetin-7-O-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
formononetin-7-O-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ononin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
光果甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
甘草;黄甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN CAO;ZHANG GUO GAN CAO;HUANG GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GUANG GUO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glycyrrhiza uralensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Radix Glycyrrhizae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ural Licorice;Inflated Licorice;Yel low Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1084808-15-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1084808-15-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-Methoxyphenyl)-7-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-Methoxyphenyl)-7-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-methoxyphenyl)-7-[(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
3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
486-62-4
Role
alias
Source
TCMBank
Preferred
No
Name
486-62-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
486-62-4
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
75375_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000463
Role
alias
Source
TCMBank
Preferred
No
Name
C10509
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7775
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7775
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7775
Role
alias
Source
HERB_v2
Preferred
No
Name
Formononetin 7-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Formononetin 7-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formononetin 7-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Formononetin 7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Formononetin glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formononetin glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Formononetin glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Formononetin-7-O-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Formononetin-7-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12050014
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000395
Role
alias
Source
TCMBank
Preferred
No
Name
Ononin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ononin
Role
alias
Source
TCMBank
Preferred
No
Name
Ononin?
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ononoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ononoside
Role
alias
Source
HERB_v2
Preferred
No
Name
STOCK1N-14986
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-Z0Z637970U
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Z0Z637970U
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01081322
Role
alias
Source
TCMBank
Preferred
No
Name
formononetin-7-O-glucoside
Role
alias
Source
itcmdb_public
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
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Formononetin-7-GlucosideFormononetin-7-O-Beta-D-Glucoside光果甘草甘草甘草;黄甘草GAN CAO;ZHANG GUO GAN CAO;HUANG GAN CAOGUANG GUO GAN CAOGlycyrrhiza uralensisLicoriceRadix GlycyrrhizaeUral Licorice;Inflated Licorice;Yel low Licorice1084808-15-03-(4-Methoxyphenyl)-7-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl hexopyranoside3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one3-(4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside486-62-44H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-methoxyphenyl)-75375_FLUKAACon1_000463C10509CHEBI:7775Formononetin 7-O-beta-D-glucopyranosideFormononetin 7-O-glucosideFormononetin glucosideFormononetin-7-O-beta-D-glucopyranosideLMPK12050014MEGxp0_000395Ononin?OnonosideSTOCK1N-14986UNII-Z0Z637970UZINC01081322formononetin-7-O-glucoside13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
486-62-4
Herb
HBIN026663HBIN026665HBIN038168
Npass
NPC45165NPC98304
Tcmid
240407884
Tcmsp
MOL000391MOL009277
Sym Map
SMIT01988SMIT03002SMIT10433SMIT15407
Tcm Id
18603190923531
Pub Chem
123137402421199137330334425721544281371541772
Tcmbank
TCMBANKIN009630TCMBANKIN016653TCMBANKIN037131TCMBANKIN053077TCMBANKIN056834
Etcm Ingredient
Ononinformononetin-7-O-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-656C6F217CA3ITX-INGREDIENT-726AD024EC5BITX-INGREDIENT-CE910FC75C2EITX-INGREDIENT-EC6263F03B99

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.88904
Jx
1.45309
Jy
1.54226
Bic
0.72122
Cic
1.06514
Phi
6.27941
Sic
0.785
Log D
0.678
Sc 0
31
Sc 1
34
Sc 2
49
Type
Other ingredients
Alog P
0.678
Chi 0
22.1206
Chi 1
14.9223
Chi 2
13.3696
In Ch I
InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Mol Wt
430.4090000000001
Pmi X
159.398171.704185.968
Energy
34.4134.7342.76
Sc 3 C
12
Sc 3 P
68
Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)OO1[C@@]([H])(Oc2c([H])c(OC([H])=C(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])C4=O)c4c([H])c2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])O[H][C@@]1([H])(O[H])[C@]([H])(C([H])([H])O[H])O[C@]([H])(Oc2c([H])c([H])c(C(=O)C(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])=C([H])O4)c4c2[H])[C@@]([H])(O[H])[C@]1([H])O[H]c12c(OC([H])=C(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])C1=O)c([H])c(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)c([H])c2[H]
Zagreb
166
37 Flag
37
Chi 3 C
2.11688
Chi 3 P
12.3574
Chi V 0
16.5428
Chi V 1
9.59803
Chi V 2
7.18009
C Count
22
Kappa 1
24.1349
Kappa 2
10.5081
Kappa 3
5.0865
Mol Log P
0.6472999999999995
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
106.328
Chi 3 Ch
0
Dipole X
-4.32321.325961.6247
Dipole Y
-0.693473.56413.69647
Dipole Z
0.006090.125140.28764
Iac Mean
1.48746
In Ch Ikey
MGJLSBDCWOSMHL-MIUGBVLSSA-NMGJLSBDCWOSMHL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
11.522056496.3437637376.3437646.344
Suppress
01
Tcm Name
光果甘草甘草甘草;黄甘草
Chi V 3 C
0.88368
Chi V 3 P
5.24778
Es Sum D O
12.912
Es Sum T N
0
E Adj Equ
484.115
E Adj Mag
648.242
Hba Count
5
Hbd Count
4
Iac Total
78.8355
Jurs Rasa
0.586510.598510.60243
Jurs Rncg
0.1152
Jurs Rncs
4.764584.962085.75206
Jurs Rpcg
0.14231
Jurs Rpcs
0.996841.03121
Jurs Rpsa
0.397560.401480.41348
Jurs Sasa
615.406621.4629.034
Jurs Tasa
364.463368.327378.955
Jurs Tpsa
247.079250.079256.936
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
115.843115.89116.128
Shadow Xz
67.562668.970869.868
Shadow Yz
28.780829.846530.3228
Shadow Nu
4.543264.645834.86928
Tcm Name2
GAN CAO;ZHANG GUO GAN CAO;HUANG GAN CAOGUANG GUO GAN CAOGlycyrrhiza uralensis
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza uralensis/structure/ononin.mol2/TCM_database/2003_3d_all/3117.mol2/TCM_database/2003_3d_all/6491.mol2
Reference
2, 660, 55082660
Chi V 3 Ch
0
Dipole Mag
3.802774.03974.38789
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
39.139
Es Sum Ss O
21.663
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.750321.7504
Kappa 2 Am
8.94982
Kappa 3 Am
4.17856
Num Hdonors
4
Num Chains
8
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
11.481
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.137
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.351
Es Sum Dss C
0.156
Es Sum S Ch3
1.558
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-162.017-188.871-193.32
Jurs Dpsa 3
111.658113.272114.284
Jurs Fnsa 1
0.630360.653450.65366
Jurs Fnsa 2
-2.15342-2.23229-2.23302
Jurs Fnsa 3
-0.1534-0.15581-0.15866
Jurs Fpsa 1
0.346330.346540.36963
Jurs Fpsa 2
0.481380.481670.51377
Jurs Fpsa 3
0.025250.025620.02667
Jurs Pnsa 1
391.708402.139411.177
Jurs Pnsa 2
-1338.13-1373.76-1404.64
Jurs Pnsa 3
-95.8858-96.4904-98.5893
Jurs Ppsa 1
213.268217.857229.691
Jurs Ppsa 3
15.694315.772716.7819
Jurs Wnsa 1
243.407247.479258.644
Jurs Wnsa 2
-831.513-845.423-883.565
Jurs Wnsa 3
-59.0087-60.6957-61.2633
Jurs Wpsa 1
131.246137.039142.73
Jurs Wpsa 3
10.55649.706599.7524
Num Pi Bonds
0
Tcm Name En
LicoriceRadix GlycyrrhizaeUral Licorice;Inflated Licorice;Yel low Licorice
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
136.283
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
4
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.564
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.003
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
0.678
Admet Ext Ppb
-14.3378
Drug Likeness
0.459
Es Count Aa Ch
7
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
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
9
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
4.051584.121624.1565
Shadow Xyfrac
0.611180.612040.62304
Shadow Xzfrac
0.735330.747820.78015
Shadow Yzfrac
0.731560.739130.74011
Strain Energy
36.7637.1140.08
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
430.126
Molecular Sasa
614.575
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.431320.747920.8339
Shadow Ylength
9.097689.122649.12625
Shadow Zlength
4.260974.484434.49705
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)OCOC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
542.323
Molecule Weight
430.407|430.44430.44
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.42648
Admet Solubility
-2.291
Canonical Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
Ononin486-62-4OnonosideFormononetin 7-O-beta-D-glucopyranoside3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl hexopyranoside1084808-15-03-(4-Methoxyphenyl)-7-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-oneOnonin?
Minimized Energy
-2.35-2.382.68
Molecular Weight
430.130
Molecular Volume
323.1323.44325.5
Molecular Weight
430.4430.4 g/mol430.405
Molecule Formula
C22H22O9
Num Macro Chains
0
Molecular Formula
C22H22O9
Molecular Formula
C22H22O9
Molecular Formula
C22H22O9
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1988.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
209.62
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.41
Admet Ext Hepatotoxic
-0.172414
Admet Unknown Alog P98
0
Molecular Surface Area
404.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
134.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.341
Admet Ext Ppb Applicability#Md
11.5598
Fda Maximum Daily Dose (Fdamdd)
0.0150.024
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6859
Admet Ext Ppb Applicability#Mdpvalue
0.224654
Molecular Fractional Polar Surface Area
0.333
Admet Ext Hepatotoxic Applicability#Md
9.73153
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000635
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.15455
Quantitative Estimate Of Drug Likeness（Qed）
0.459