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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40934
- Core Entity Id
- 83945
- Source Entity Count
- 1
- Preferred Name
- Diazinon
- Name En
- Pubchem Id
- 3017
- Smiles Canonical
- CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
- Molecular Formula
- C12H21N2O3PS
- Molecular Weight
- 304.3460
- Inchikey
- FHIVAFMUCKRCQO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.1360
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 95.3700
- Molecular Volume
- 246.6100
- Alogp
- 3.1360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diazinon
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diazinon
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
谷芽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Oryza sativa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6.消食药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
digestant medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
谷芽Oryza sativa6.消食药(8-8)digestant medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN002761
Etcm Ingredient
Diazinon
Itcmdb Generated
ITX-INGREDIENT-23C6B3E8B02EITX-INGREDIENT-507C29A9A76F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57661
Jx
2.78023
Jy
3.00855
Bic
0.79066
Cic
0.6713
Phi
6.49678
Sic
0.84196
Log D
3.136
Sc 0
19
Sc 1
19
Sc 2
26
Alog P
3.136
Chi 0
14.4663
Chi 1
8.89799
Chi 2
8.19718
Pmi X
121.279
Energy
41.74
Sc 3 C
8
Sc 3 P
29
Smiles
c1([H])c(C([H])([H])[H])nc(C([H])(C([H])([H])[H])C([H])([H])[H])nc1OP(OC([H])([H])C([H])([H])[H])(OC([H])([H])C([H])([H])[H])=S
Zagreb
90
37 Flag
37
Chi 3 C
1.91957
Chi 3 P
5.50829
Chi V 0
13.7545
Chi V 1
8.89717
Chi V 2
7.16955
C Count
12
Kappa 1
17.0526
Kappa 2
7.69526
Kappa 3
5.47919
N Count
2
O Count
3
P Count
1
Sc 3 Ch
0
S Count
1
Alog P Mr
78.795
Chi 3 Ch
0
Dipole X
1.35456
Dipole Y
-0.09919
Dipole Z
1.00678
Iac Mean
1.7716
Is Chiral
0
Tcm Name
谷芽
Admet Bbb
0.15
Chi V 3 C
1.44108
Chi V 3 P
4.55974
Es Sum D O
0
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
5
Hbd Count
0
Iac Total
70.864
Jurs Rasa
0.86304
Jurs Rncg
0.20081
Jurs Rncs
2.58194
Jurs Rpcg
0.40671
Jurs Rpcs
0.20934
Jurs Rpsa
0.13695
Jurs Sasa
482.506
Jurs Tasa
416.426
Jurs Tpsa
66.08
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
77.9335
Shadow Xz
50.1403
Shadow Yz
34.4785
Shadow Nu
2.43124
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/6.消食药(8-8)/谷芽/3D/Diazinon.mol2
Chi V 3 Ch
0
Dipole Mag
1.69064
Es Sum Aa N
8.711
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
16.554
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6637
Kappa 2 Am
7.40763
Kappa 3 Am
5.24239
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
1.741
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.98
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
9.659
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-325.451
Jurs Dpsa 3
35.4148
Jurs Fnsa 1
0.83725
Jurs Fnsa 2
-1.28697
Jurs Fnsa 3
-0.06315
Jurs Fpsa 1
0.16274
Jurs Fpsa 2
0.13331
Jurs Fpsa 3
0.01025
Jurs Pnsa 1
403.978
Jurs Pnsa 2
-620.97
Jurs Pnsa 3
-30.4665
Jurs Ppsa 1
78.5277
Jurs Ppsa 3
4.94832
Jurs Wnsa 1
194.922
Jurs Wnsa 2
-299.622
Jurs Wnsa 3
-14.7003
Jurs Wpsa 1
37.8901
Jurs Wpsa 3
2.38759
Num Pi Bonds
0
Tcm Name En
Oryza sativa
Level1 Name
6.消食药(8-8)
Admet Psa 2 D
49.312
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.885
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.221
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.509
Admet Ext Ppb
-0.82157
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
5
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 Fragments
1
Num Hydrogens
21
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
2.52404
Shadow Xyfrac
0.59274
Shadow Xzfrac
0.61583
Shadow Yzfrac
0.63756
Strain Energy
42.03
Es Count Ss Ch2
2
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
304.101
Molecular Sasa
505.319
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0694
Shadow Ylength
9.34495
Shadow Zlength
5.78692
Level1 Name En
digestant medicinal
Admet Bbb Level
1
Molecular Savol
448.429
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.4696
Admet Solubility
-3.973
Minimized Energy
-0.29
Molecular Weight
304.100
Molecular Volume
246.61
Molecular Weight
304.346
Num Macro Chains
0
Molecular Formula
C12H21N2O3PS
Molecular Formula
C12H21N2O3PS
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
124.954
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.283
Admet Ext Hepatotoxic
0.52946
Admet Unknown Alog P98
0
Molecular Surface Area
335.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
95.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.247
Admet Ext Ppb Applicability#Md
10.8061
Fda Maximum Daily Dose (Fdamdd)
0.174
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.3192
Admet Ext Ppb Applicability#Mdpvalue
0.587807
Molecular Fractional Polar Surface Area
0.284
Admet Ext Hepatotoxic Applicability#Md
11.2539
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000142
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002679
Quantitative Estimate Of Drug Likeness（Qed）
0.718