Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 8Target: 14Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11657
- Core Entity Id
- 16126
- Source Entity Count
- 1
- Preferred Name
- Asi
- Name En
- Pubchem Id
- 23676146
- Smiles Canonical
- C(C(C(=O)O)N)C(=O)O
- Molecular Formula
- C4H7NO4
- Molecular Weight
- 133.1030
- Inchikey
- CKLJMWTZIZZHCS-REOHCLBHSA-N
- Inchi
- InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
- Isomeric Smiles
- C([C@@H](C(=O)O)N)C(=O)O
- Cas Id
- 39162-75-9
- Ob Score
- 70.5680
- Mol Logp
- -1.1270
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4230
- Polar Surface Area
- 100.6200
- Molecular Volume
- 102.8900
- Alogp
- -3.7800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asi
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aspartate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
D-Asparaginsaeure
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Aspartate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ASI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asi
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aspartate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aspartate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aspartate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aspartate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aspartic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aspartic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aspartic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-Asparaginsaeure
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-Asparaginsaeure
Role
preferred
Source
TCMBank
Preferred
Yes
Name
D-asparaginsaeure
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-asparaginsaeure
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-Aspartate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-Aspartic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-Aspartic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-Aspartic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-aspartate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-aspartate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-aspartic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-aspartic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aspartate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
aspartic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
光果甘草;半夏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG GUO GAN CAO;Coffea sp.;BAN XIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Licorice;Ternate Pinellia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Aspartic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Aspartic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-aminobutanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-aminobutanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-aminobutanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-aminosuccinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-aminobutanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-aminobutanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-3-amino-4-oxobutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-(−)-Aminosuccinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-2-aminobutanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-2-aminosuccinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-2-aminosuccinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-aminosuccinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Aspartic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Aspartic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Aspartic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-Aminosuccinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Aminosuccinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-3-Formyl-beta-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
1783-96-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1783-96-6
Role
alias
Source
HERB_v2
Preferred
No
Name
219096_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
56-84-8
Role
alias
Source
HERB_v2
Preferred
No
Name
56-84-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
923-09-1
Role
alias
Source
TCMBank
Preferred
No
Name
A844192
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O70SP
Role
alias
Source
TCMBank
Preferred
No
Name
AK117181
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006351600
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016010461
Role
alias
Source
TCMBank
Preferred
No
Name
AX8148812
Role
alias
Source
TCMBank
Preferred
No
Name
Asparagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Asparagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aspartic acid D-form
Role
alias
Source
HERB_v2
Preferred
No
Name
Aspartic acid D-form
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aspartic acid, D-
Role
alias
Source
TCMBank
Preferred
No
Name
BG00906804
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001126
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1723529
Role
alias
Source
TCMBank
Preferred
No
Name
Biomol-NT_000167
Role
alias
Source
TCMBank
Preferred
No
Name
C00402
Role
alias
Source
TCMBank
Preferred
No
Name
C4H6KNO4
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17364
Role
alias
Source
TCMBank
Preferred
No
Name
D-(-)-Aspartic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Aspartate
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Aspartate
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Aspartic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Aspartic acid potassium salt
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 213-088-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 217-234-6
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0625443
Role
alias
Source
TCMBank
Preferred
No
Name
H-Asp-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-Asp-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-D-Asp-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-D-Asp-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9
Role
alias
Source
TCMBank
Preferred
No
Name
J-002598
Role
alias
Source
TCMBank
Preferred
No
Name
KB-259355
Role
alias
Source
TCMBank
Preferred
No
Name
L-Aminosuccinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Aminosuccinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Aspartic acid, potassium salt
Role
alias
Source
TCMBank
Preferred
No
Name
L-Aspartic acid, potassium salt (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
L-Aspartic acid, potassium salt (1:?)
Role
alias
Source
TCMBank
Preferred
No
Name
L-aspartate
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-aspartate
Role
alias
Source
HERB_v2
Preferred
No
Name
L-aspartic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-aspartic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
LT03328317
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-A-9256
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015104-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024498-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024498-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024498-03
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 97922
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_001545
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_001529
Role
alias
Source
TCMBank
Preferred
No
Name
Potassium 3-amino-3-carboxypropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Potassium hydrogen DL-aspartate
Role
alias
Source
TCMBank
Preferred
No
Name
RL05814
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL8536
Role
alias
Source
TCMBank
Preferred
No
Name
Tocris-0213
Role
alias
Source
TCMBank
Preferred
No
Name
X5496
Role
alias
Source
TCMBank
Preferred
No
Name
aspartate
Role
alias
Source
HERB_v2
Preferred
No
Name
aspartate
Role
alias
Source
TCMBank
Preferred
No
Name
aspartate
Role
alias
Source
itcmdb_public
Preferred
No
Name
aspartic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
aspartic acid D-form
Role
alias
Source
TCMBank
Preferred
No
Name
kaliumhydrogenaspartat
Role
alias
Source
TCMBank
Preferred
No
Name
l-asparticacid
Role
alias
Source
TCMBank
Preferred
No
Name
potassium 3-amino-4-hydroxy-4-oxobutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
potassium 3-azanyl-4-oxidanyl-4-oxidanylidene-butanoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AspartateD-AsparaginsaeureL-AspartateAspartic AcidL-Aspartic Acid光果甘草;半夏GUANG GUO GAN CAO;Coffea sp.;BAN XIALicorice;Ternate Pinellia(-)-Aspartic acid(2R)-2-aminobutanedioic acid(2R)-2-aminosuccinic acid(2S)-2-aminobutanedioic acid(3S)-3-amino-4-oxobutanoic acid(R)-(−)-Aminosuccinic acid(R)-2-aminobutanedioic acid(R)-2-aminosuccinic acid(R)-Aspartic acid(S)-2-Aminosuccinic acid(S)-3-Formyl-beta-alanine1783-96-6219096_ALDRICH56-84-8923-09-1A844192AC1O70SPAK117181AKOS006351600AKOS016010461AX8148812Asparagic acidAspartic acid D-formAspartic acid, D-BG00906804BPBio1_001126BRN 1723529Biomol-NT_000167C00402C4H6KNO4CHEBI:17364D-(-)-Aspartic acidD-AspartateD-Aspartic acidDL-Aspartic acid potassium saltEINECS 213-088-2EINECS 217-234-6FT-0625443H-Asp-OHH-D-Asp-OHInChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9J-002598KB-259355L-Aminosuccinic acidL-Aspartic acid, potassium saltL-Aspartic acid, potassium salt (1:1)L-Aspartic acid, potassium salt (1:?)LT03328317Lopac-A-9256NCGC00015104-01NCGC00024498-01NCGC00024498-02NCGC00024498-03NSC 97922PDSP1_001545PDSP2_001529Potassium 3-amino-3-carboxypropanoatePotassium hydrogen DL-aspartateRL05814SCHEMBL8536Tocris-0213X5496kaliumhydrogenaspartatl-asparticacidpotassium 3-amino-4-hydroxy-4-oxobutanoatepotassium 3-azanyl-4-oxidanyl-4-oxidanylidene-butanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
3160-47-239162-75-9
Herb
HBIN017056HBIN017123HBIN017124HBIN022707HBIN032704HBIN032705
Npass
NPC285322NPC315670NPC57429
Tcmid
188623532247543287933704
Tcmsp
MOL000065MOL010336
Sym Map
SMIT01788SMIT02279SMIT02537SMIT02745SMIT11392SMIT22446SMIT24964
Tcm Id
16531188752409130596568
Pub Chem
23676146443674455460541596083887
Tcmbank
TCMBANKIN018398TCMBANKIN019234TCMBANKIN051169TCMBANKIN057927TCMBANKIN061958
Drug Bank
DB00128
Etcm Ingredient
ASIL-Aspartic acidaspartate
Itcmdb Generated
ITX-INGREDIENT-8A3FEF3C2BAFITX-INGREDIENT-8C0AF5FAD218ITX-INGREDIENT-9A760FD9BBDAITX-INGREDIENT-9B2D1E9EB5C9ITX-INGREDIENT-A9C66AA7BC60ITX-INGREDIENT-B4DB232F5E5AITX-INGREDIENT-E4C67BD97326ITX-INGREDIENT-F7AB4198E0E5
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72548
Jx
3.4049
Jy
3.70543
Bic
0.82045
Cic
0.44444
Phi
3.00113
Sic
0.85979
Log D
-5.22
Sc 0
9
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
-3.78
Chi 0
7.43915
Chi 1
4.03658
Chi 2
3.85085
In Ch I
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
Mol Wt
133.103
Pmi X
20.6706
Cas Id
39162-75-9
Energy
4.63
Sc 3 C
3
Sc 3 P
8
Smiles
C(C(C(=O)O)N)C(=O)OC(C(C(=O)O)N)C(=O)[O-].[K+]C(C(C(=O)[O-])N)C(=O)[O-]C(O[H])(C([H])([H])[C@](N([H])[H])([H])C(=O)O[H])=OC([C@@H](C(=O)O)N)C(=O)O
Zagreb
36
Chi 3 C
0.97728
Chi 3 P
1.98126
Chi V 0
4.57273
Chi V 1
2.23927
Chi V 2
1.54259
Kappa 1
9
Kappa 2
3.92
Kappa 3
4.5
Mol Log P
-1.127-3.1785
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
20.989
Chi 3 Ch
0
Dipole X
-0.27293
Dipole Y
-1.43347
Dipole Z
-0.89228
Iac Mean
1.77178
In Ch Ikey
CKLJMWTZIZZHCS-REOHCLBHSA-NCKLJMWTZIZZHCS-UWTATZPHSA-N
Is Chiral
0
Ob Score
70.56870.56835679.73779.73701985
Suppress
01
Tcm Name
光果甘草;半夏
Chi V 3 C
0.2351
Chi V 3 P
0.71173
Es Sum D O
19.617
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
2
Hbd Count
1
Iac Total
28.3485
Jurs Rasa
0.12172
Jurs Rncg
0.21925
Jurs Rncs
11.7931
Jurs Rpcg
0.39681
Jurs Rpcs
3.06689
Jurs Rpsa
0.87827
Jurs Sasa
271.83
Jurs Tasa
33.0891
Jurs Tpsa
238.74
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
36.404
Shadow Xz
26.7996
Shadow Yz
17.4334
Shadow Nu
2.20162
Tcm Name2
GUANG GUO GAN CAO;Coffea sp.;BAN XIA
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/691.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.7104
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
16.031
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.22
Kappa 2 Am
3.28591
Kappa 3 Am
3.77401
Num Hdonors
23
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.498
Es Sum S Ch3
0
Es Sum S Nh2
4.837
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-173.287
Jurs Dpsa 3
74.628
Jurs Fnsa 1
0.81874
Jurs Fnsa 2
-1.23864
Jurs Fnsa 3
-0.2499
Jurs Fpsa 1
0.18125
Jurs Fpsa 2
0.12597
Jurs Fpsa 3
0.02464
Jurs Pnsa 1
222.558
Jurs Pnsa 2
-336.697
Jurs Pnsa 3
-67.928
Jurs Ppsa 1
49.2713
Jurs Ppsa 3
6.70008
Jurs Wnsa 1
60.4979
Jurs Wnsa 2
-91.5243
Jurs Wnsa 3
-18.4648
Jurs Wpsa 1
13.3934
Jurs Wpsa 3
1.82128
Num Pi Bonds
0
Tcm Name En
Licorice;Ternate Pinellia
Admet Psa 2 D
102.772
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
-0.533
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.29
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
-1.302
Admet Ext Ppb
-7.42317
Drug Likeness
0.4230.452
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
1
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
7
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.69794
Shadow Xyfrac
0.65708
Shadow Xzfrac
0.71014
Shadow Yzfrac
0.69278
Strain Energy
3.64
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
133.038
Molecular Sasa
278.963
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.11512
Shadow Ylength
6.07807
Shadow Zlength
4.14018
Admet Bbb Level
4
Isomeric Smiles
C([C@@H](C(=O)O)N)C(=O)OC([C@@H](C(=O)O)[NH3+])C(=O)[O-]C([C@H](C(=O)O)N)C(=O)O
Molecular Savol
245.793
Molecule Weight
133.12
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.92931
Admet Solubility
0.871
Canonical Smiles
C(C(C(=O)O)N)C(=O)OC(C(C(=O)O)[NH3+])C(=O)[O-]
Minimized Energy
0.99
Molecular Weight
133.040
Molecular Volume
102.89
Molecular Weight
131.09 g/mol133.1 g/mol133.103171.19 g/mol281.26
Molecule Formula
C4H7NO4
Num Macro Chains
0
Molecular Formula
C4H7NO4
Molecular Formula
C13H15NO6C4H5NO4-2C4H6KNO4C4H7NO4
Molecular Formula
C4H7NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2279.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
193.864
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.368
Admet Ext Hepatotoxic
-9.21808
Admet Unknown Alog P98
0
Molecular Surface Area
141.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
100.62
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.694
Admet Ext Ppb Applicability#Md
10.9313
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.3863
Admet Ext Ppb Applicability#Mdpvalue
0.522716
Molecular Fractional Polar Surface Area
0.709
Admet Ext Hepatotoxic Applicability#Md
6.6776
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999014
Quantitative Estimate Of Drug Likeness（Qed）
0.452