Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50509
- Core Entity Id
- 93520
- Source Entity Count
- 1
- Preferred Name
- Fipronil
- Name En
- Pubchem Id
- 162840773
- Smiles Canonical
- N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)F
- Molecular Formula
- C12H5Cl2F5N4OS
- Molecular Weight
- 419.1570
- Inchikey
- LGXVIVSVFLOBSI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H5Cl2F5N4OS/c13-5-1-4(12(17,18)19)2-6(14)8(5)23-10(21)9(7(3-20)22-23)25(24)11(15)16/h1-2,11H,21H2
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.2640
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 103.9100
- Molecular Volume
- 253.8100
- Alogp
- 4.2640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fipronil
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fipronil
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN034954
Etcm Ingredient
Fipronil
Itcmdb Generated
ITX-INGREDIENT-52620A5E060CITX-INGREDIENT-D150646ECB7A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.51326
Jx
2.53837
Jy
2.7631
Bic
0.68772
Cic
1.13058
Phi
5.26659
Sic
0.75654
Log D
4.264
Sc 0
25
Sc 1
26
Sc 2
40
Alog P
4.264
Chi 0
19.1019
Chi 1
11.4843
Chi 2
11.6738
Pmi X
250.428
Energy
93.59
Sc 3 C
14
Sc 3 P
52
Smiles
c1(S(C([H])(F)F)=O)c(C#N)nn(c2c(Cl)c([H])c(C(F)(F)F)c([H])c2Cl)c1N([H])[H]
Zagreb
132
37 Flag
37
Chi 3 C
3.22497
Chi 3 P
8.93064
Chi V 0
13.9416
Chi V 1
7.99455
Chi V 2
6.60471
C Count
12
Kappa 1
21.3018
Kappa 2
7.93499
Kappa 3
4.29585
N Count
4
O Count
1
P Count
0
Sc 3 Ch
0
S Count
1
Alog P Mr
83.606
Chi 3 Ch
0
Dipole X
0.09907
Dipole Y
0.81736
Dipole Z
-0.48622
Iac Mean
2.36559
Is Chiral
0
Tcm Name
谷芽
Admet Bbb
-0.155
Chi V 3 C
1.16959
Chi V 3 P
4.60557
Es Sum D O
11.567
Es Sum T N
8.907
E Adj Equ
354.616
E Adj Mag
505.754
Hba Count
2
Hbd Count
1
Iac Total
70.9679
Jurs Rasa
0.7511
Jurs Rncg
0.23431
Jurs Rncs
8.38547
Jurs Rpcg
0.42769
Jurs Rpcs
6.27403
Jurs Rpsa
0.24889
Jurs Sasa
542.374
Jurs Tasa
407.378
Jurs Tpsa
134.996
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
97.2291
Shadow Xz
49.5865
Shadow Yz
31.3929
Shadow Nu
2.97876
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/6.消食药(8-8)/谷芽/3D/Fipronil.mol2
Chi V 3 Ch
0
Dipole Mag
0.95619
Es Sum Aa N
6.9
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
1.369
Kappa 1 Am
19.4251
Kappa 2 Am
6.77808
Kappa 3 Am
3.5572
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
1
Es Sum Aa Ch
0.929
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-5.717
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
5.484
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-363.771
Jurs Dpsa 3
105.801
Jurs Fnsa 1
0.83535
Jurs Fnsa 2
-2.16751
Jurs Fnsa 3
-0.15408
Jurs Fpsa 1
0.16464
Jurs Fpsa 2
0.35075
Jurs Fpsa 3
0.04099
Jurs Pnsa 1
453.072
Jurs Pnsa 2
-1175.6
Jurs Pnsa 3
-83.5683
Jurs Ppsa 1
89.3011
Jurs Ppsa 3
22.2322
Jurs Wnsa 1
245.735
Jurs Wnsa 2
-637.613
Jurs Wnsa 3
-45.3252
Jurs Wpsa 1
48.4346
Jurs Wpsa 3
12.0582
Num Pi Bonds
0
Tcm Name En
Oryza sativa
Level1 Name
6.消食药(8-8)
Admet Psa 2 D
83.385
Es Count Aa N
2
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
1
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.397
Es Sum Sss Nh
0
Es Sum Ssss C
-4.763
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
4.264
Admet Ext Ppb
7.78698
Es Count Aa Ch
2
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
0
Es Count Dss C
0
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 Fragments
1
Num Hydrogens
5
Num Ring Bonds
11
Organic Count
25
Rad Of Gyration
3.93786
Shadow Xyfrac
0.66514
Shadow Xzfrac
0.64676
Shadow Yzfrac
0.63971
Strain Energy
60.92
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
417.948
Molecular Sasa
520.012
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1122
Shadow Ylength
9.67279
Shadow Zlength
5.07331
Level1 Name En
digestant medicinal
Admet Bbb Level
2
Molecular Savol
490.192
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.58783
Admet Solubility
-6.761
Minimized Energy
32.67
Molecular Weight
417.950
Molecular Volume
253.81
Molecular Weight
419.157
Num Macro Chains
0
Molecular Formula
C12H5Cl2F5N4OS
Molecular Formula
C12H5Cl2F5N4OS
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
197.551
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-7.264
Admet Ext Hepatotoxic
-4.41312
Admet Unknown Alog P98
0
Molecular Surface Area
361.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
103.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.379
Admet Ext Ppb Applicability#Md
14.3128
Fda Maximum Daily Dose (Fdamdd)
0.973
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0843
Admet Ext Ppb Applicability#Mdpvalue
2.4e-05
Molecular Fractional Polar Surface Area
0.287
Admet Ext Hepatotoxic Applicability#Md
18.0547
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.585