Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1875
- Core Entity Id
- 5271
- Source Entity Count
- 1
- Preferred Name
- 2-formylpyrrole
- Name En
- Pubchem Id
- 13854
- Smiles Canonical
- C1=CNC(=C1)C=O
- Molecular Formula
- C5H5NO
- Molecular Weight
- 95.1010
- Inchikey
- ZSKGQVFRTSEPJT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
- Isomeric Smiles
- C1=CNC(=C1)C=O
- Cas Id
- 1003-29-8
- Ob Score
- 41.5810
- Mol Logp
- 0.8272
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5150
- Polar Surface Area
- 32.8600
- Molecular Volume
- 70.3100
- Alogp
- 0.9740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Formylpyrrole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Formylpyrrole
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-formylpyrrole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-formylpyrrole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1003-29-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1003-29-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrrole-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Pyrrole-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrrole-2-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrrole-2-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pyrrolecarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pyrrolecarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pyrrolecarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pyrrolecarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
254729-95-8
Role
alias
Source
HERB_v2
Preferred
No
Name
254729-95-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
PYRROLE-2-CARBOXALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
PYRROLE-2-CARBOXALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrrole-2-aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrrole-2-aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrrole-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrrole-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
pyrrole-2-aldehyde;2-Formylpyrrole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
03P298
Role
alias
Source
TCMBank
Preferred
No
Name
068TSM6S6P
Role
alias
Source
TCMBank
Preferred
No
Name
1-Pyrrole-2-carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
129006-63-9
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Pyrrole-2-carbaldehyde #
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Pyrrolecarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
1H-pyrrole-2-carboxyaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-Formyl-1H-pyrrole
Role
alias
Source
TCMBank
Preferred
No
Name
2-PCA
Role
alias
Source
TCMBank
Preferred
No
Name
2-Pyrrolaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-Pyrrolcarbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-Pyrrolylcarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-carboxaldehyde-1H-pyrrole
Role
alias
Source
TCMBank
Preferred
No
Name
2-pyrrolcarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-pyrrole aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-pyrrole carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
6719/3/5
Role
alias
Source
TCMBank
Preferred
No
Name
82655-EP2281822A1
Role
alias
Source
TCMBank
Preferred
No
Name
82655-EP2298758A1
Role
alias
Source
TCMBank
Preferred
No
Name
82655-EP2298759A1
Role
alias
Source
TCMBank
Preferred
No
Name
82655-EP2305664A1
Role
alias
Source
TCMBank
Preferred
No
Name
A-4046
Role
alias
Source
TCMBank
Preferred
No
Name
A16168
Role
alias
Source
TCMBank
Preferred
No
Name
AB00388
Role
alias
Source
TCMBank
Preferred
No
Name
AB1001210
Role
alias
Source
TCMBank
Preferred
No
Name
AC-4316
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L22MH
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6PVO
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1CF29
Role
alias
Source
TCMBank
Preferred
No
Name
ACT05084
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-35104
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-24848
Role
alias
Source
TCMBank
Preferred
No
Name
AK-25235
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000120434
Role
alias
Source
TCMBank
Preferred
No
Name
AM20070639
Role
alias
Source
TCMBank
Preferred
No
Name
AN-12118
Role
alias
Source
TCMBank
Preferred
No
Name
AN-29312
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-14239
Role
alias
Source
TCMBank
Preferred
No
Name
AS06197
Role
alias
Source
TCMBank
Preferred
No
Name
BBL022920
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-4628
Role
alias
Source
TCMBank
Preferred
No
Name
BC210794
Role
alias
Source
TCMBank
Preferred
No
Name
BG00599833
Role
alias
Source
TCMBank
Preferred
No
Name
BP-10720
Role
alias
Source
TCMBank
Preferred
No
Name
BR-25235
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K20608729-001-01-9
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:59978
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2229658
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-04708
Role
alias
Source
TCMBank
Preferred
No
Name
CM13861
Role
alias
Source
TCMBank
Preferred
No
Name
CS-D0925
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H4910
Role
alias
Source
TCMBank
Preferred
No
Name
DB-030991
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3061392
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 213-705-5
Role
alias
Source
TCMBank
Preferred
No
Name
Epitope ID:136032
Role
alias
Source
TCMBank
Preferred
No
Name
F0001-2423
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0603764
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0660920
Role
alias
Source
TCMBank
Preferred
No
Name
HTS027704
Role
alias
Source
TCMBank
Preferred
No
Name
I11-0010
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp000093
Role
alias
Source
TCMBank
Preferred
No
Name
KB-60220
Role
alias
Source
TCMBank
Preferred
No
Name
KSC174S1B
Role
alias
Source
TCMBank
Preferred
No
Name
LS00119
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4586543663
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00005217
Role
alias
Source
TCMBank
Preferred
No
Name
Methanol, 1-(2H-pyrrol-2-ylidene)-
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-142-353
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-112885
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-66394
Role
alias
Source
TCMBank
Preferred
No
Name
P1246
Role
alias
Source
TCMBank
Preferred
No
Name
PS-9355
Role
alias
Source
TCMBank
Preferred
No
Name
PYRROLO-2-CARBOXALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem9140
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrrol-2-carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrrole-2-carboxaldehyde (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrrole-2-carboxaldehyde, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrrole-2-carboxaldehyde, 99% 5g
Role
alias
Source
TCMBank
Preferred
No
Name
Q-101975
Role
alias
Source
TCMBank
Preferred
No
Name
QC-480
Role
alias
Source
TCMBank
Preferred
No
Name
RP00378
Role
alias
Source
TCMBank
Preferred
No
Name
RTC-020750
Role
alias
Source
TCMBank
Preferred
No
Name
RW1987
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004389
Role
alias
Source
TCMBank
Preferred
No
Name
SC-00019
Role
alias
Source
TCMBank
Preferred
No
Name
SC-29059
Role
alias
Source
TCMBank
Preferred
No
Name
ST056382
Role
alias
Source
TCMBank
Preferred
No
Name
ST2408936
Role
alias
Source
TCMBank
Preferred
No
Name
STK320567
Role
alias
Source
TCMBank
Preferred
No
Name
STR01055
Role
alias
Source
TCMBank
Preferred
No
Name
TC-020750
Role
alias
Source
TCMBank
Preferred
No
Name
TL80073583
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0018876
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-068TSM6S6P
Role
alias
Source
TCMBank
Preferred
No
Name
Z1741970067
Role
alias
Source
TCMBank
Preferred
No
Name
ZB015828
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1069171
Role
alias
Source
TCMBank
Preferred
No
Name
ZSKGQVFRTSEPJT-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Pyrrolaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
formyl-pyrrole
Role
alias
Source
TCMBank
Preferred
No
Name
pyrrol-2-aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
pyrrol-2-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
pyrrole aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
pyrrole-carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrrole-2-Aldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
茶叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1003-29-81H-Pyrrole-2-carbaldehyde1H-Pyrrole-2-carboxaldehyde2-Pyrrolecarbaldehyde2-Pyrrolecarboxaldehyde254729-95-8PYRROLE-2-CARBOXALDEHYDEPyrrole-2-aldehydePyrrole-2-carbaldehydepyrrole-2-aldehyde;2-Formylpyrrole03P298068TSM6S6P1-Pyrrole-2-carboxaldehyde129006-63-91H-Pyrrole-2-carbaldehyde #1H-Pyrrolecarboxaldehyde1H-pyrrole-2-carboxyaldehyde2-Formyl-1H-pyrrole2-PCA2-Pyrrolaldehyde2-Pyrrolcarbaldehyde2-Pyrrolylcarboxaldehyde2-carboxaldehyde-1H-pyrrole2-pyrrolcarboxaldehyde2-pyrrole aldehyde2-pyrrole carbaldehyde6719/3/582655-EP2281822A182655-EP2298758A182655-EP2298759A182655-EP2305664A1A-4046A16168AB00388AB1001210AC-4316AC1L22MHAC1Q6PVOACMC-1CF29ACT05084AI3-35104AJ-24848AK-25235AKOS000120434AM20070639AN-12118AN-29312ANW-14239AS06197BBL022920BB_SC-4628BC210794BG00599833BP-10720BR-25235BRD-K20608729-001-01-9CHEBI:59978CHEMBL2229658CJ-04708CM13861CS-D0925CTK0H4910DB-030991DTXSID3061392EINECS 213-705-5Epitope ID:136032F0001-2423FT-0603764FT-0660920HTS027704I11-0010InChI=1/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6Jsp000093KB-60220KSC174S1BLS00119MCULE-4586543663MFCD00005217Methanol, 1-(2H-pyrrol-2-ylidene)-MolPort-000-142-353NSC-112885NSC-66394P1246PS-9355PYRROLO-2-CARBOXALDEHYDEPubChem9140Pyrrol-2-carboxaldehydePyrrole-2-carboxaldehyde (8CI)Pyrrole-2-carboxaldehyde, 98%Pyrrole-2-carboxaldehyde, 99% 5gQ-101975QC-480RP00378RTC-020750RW1987SBB004389SC-00019SC-29059ST056382ST2408936STK320567STR01055TC-020750TL80073583TRA0018876UNII-068TSM6S6PZ1741970067ZB015828ZINC1069171ZSKGQVFRTSEPJT-UHFFFAOYSA-Nalpha-Pyrrolaldehydeformyl-pyrrolepyrrol-2-aldehydepyrrol-2-carbaldehydepyrrole aldehydepyrrole-carboxaldehyde茶叶CHA YECommon Tea
Cross References
Trusted external identifiers retained for this final record.
Cas
1003-29-8
Herb
HBIN005631HBIN041415
Npass
NPC23215
Tcmid
1826032633
Tcmsp
MOL005381
Sym Map
SMIT07153SMIT17389
Pub Chem
13854
Tcmbank
TCMBANKIN058435TCMBANKIN057048
Etcm Ingredient
2-Formylpyrrole
Itcmdb Generated
ITX-INGREDIENT-E5AC771B41F6ITX-INGREDIENT-73CD186975BC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.23592
Jx
2.86164
Jy
2.99252
Bic
0.65911
Cic
0.57142
Phi
0.94064
Sic
0.79645
Log D
0.974
Sc 0
7
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
0.974
Chi 0
5.11288
Chi 1
3.43185
Chi 2
2.55873
In Ch I
InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
Mol Wt
95.10099999999997
Pmi X
8.02565
Cas Id
1003-29-8
Energy
24.17
Sc 3 C
1
Sc 3 P
9
Smiles
C1=CNC(=C1)C=O
Zagreb
30
Chi 3 C
0.20412
Chi 3 P
2.05209
Chi V 0
3.71764
Chi V 1
2.01839
Chi V 2
1.24331
Kappa 1
5.14285
Kappa 2
2.34375
Kappa 3
1.18518
Mol Log P
0.8271999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
27.285
Chi 3 Ch
0
Dipole X
-1.03015
Dipole Y
0.52366
Dipole Z
0.00037
Iac Mean
1.65002
In Ch Ikey
ZSKGQVFRTSEPJT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.58141.58148546
Suppress
0
Tcm Name
茶叶
Admet Bbb
-0.365
Chi V 3 C
0.08333
Chi V 3 P
0.74897
Es Sum D O
9.836
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
1
Hbd Count
1
Iac Total
19.8003
Jurs Rasa
0.67701
Jurs Rncg
0.445
Jurs Rncs
21.7423
Jurs Rpcg
0.73196
Jurs Rpcs
28.2862
Jurs Rpsa
0.32298
Jurs Sasa
231.176
Jurs Tasa
156.509
Jurs Tpsa
74.6674
Num Atoms
7
Num Bonds
7
Num Rings
1
Shadow Xy
28.8879
Shadow Xz
20.6882
Shadow Yz
13.6752
Shadow Nu
2.27589
Tcm Name2
CHA YE
V Adj Equ
42.2929
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/7174.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.1556
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.11806
Kappa 2 Am
1.59893
Kappa 3 Am
0.68157
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.208
Es Sum Aa Nh
2.718
Es Sum Aaa C
0
Es Sum Aas C
0.625
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.777
Es Sum Dss C
0
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
-140.363
Jurs Dpsa 3
31.78
Jurs Fnsa 1
0.80358
Jurs Fnsa 2
-0.53588
Jurs Fnsa 3
-0.10892
Jurs Fpsa 1
0.19641
Jurs Fpsa 2
0.04307
Jurs Fpsa 3
0.02855
Jurs Pnsa 1
185.769
Jurs Pnsa 2
-123.881
Jurs Pnsa 3
-25.1788
Jurs Ppsa 1
45.4069
Jurs Ppsa 3
6.6012
Jurs Wnsa 1
42.9455
Jurs Wnsa 2
-28.6384
Jurs Wnsa 3
-5.82076
Jurs Wpsa 1
10.497
Jurs Wpsa 3
1.52604
Num Pi Bonds
0
Tcm Name En
Common Tea
Admet Psa 2 D
32.355
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
0.974
Admet Ext Ppb
-3.86619
Drug Likeness
0.515
Es Count Aa Ch
3
Es Count Aa Nh
1
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
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
1
Num Fragments
1
Num Hydrogens
5
Num Ring Bonds
5
Organic Count
7
Rad Of Gyration
1.38127
Shadow Xyfrac
0.69135
Shadow Xzfrac
0.78632
Shadow Yzfrac
0.74485
Strain Energy
7.8
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
95.0371
Molecular Sasa
256.163
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.73812
Shadow Ylength
5.39979
Shadow Zlength
3.40003
Admet Bbb Level
2
Isomeric Smiles
C1=CNC(=C1)C=O
Molecular Savol
227.453
Molecule Weight
95.11
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.25097
Admet Solubility
-1.179
Canonical Smiles
C1=CNC(=C1)C=O
Herb Alias Names
1H-Pyrrole-2-carbaldehydePYRROLE-2-CARBOXALDEHYDE1003-29-81H-Pyrrole-2-carboxaldehydePyrrole-2-aldehyde2-Pyrrolecarbaldehyde2-Pyrrolecarboxaldehyde254729-95-8Pyrrole-2-carbaldehyde
Minimized Energy
16.37
Molecular Weight
95.040
Molecular Volume
70.31
Molecular Weight
95.1 g/mol
Num Macro Chains
0
Molecular Formula
C5H5NO
Molecular Formula
C5H5NO
Molecular Formula
C5H5NO
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
7
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
64.8113
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.547
Admet Ext Hepatotoxic
-4.74703
Admet Unknown Alog P98
0
Molecular Surface Area
104.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
32.86
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.253
Admet Ext Ppb Applicability#Md
10.2398
Fda Maximum Daily Dose (Fdamdd)
0.074
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.52468
Admet Ext Ppb Applicability#Mdpvalue
0.836616
Molecular Fractional Polar Surface Area
0.313
Admet Ext Hepatotoxic Applicability#Md
8.61327
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.221047
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.651753
Quantitative Estimate Of Drug Likeness（Qed）
0.515