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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18757
- Core Entity Id
- 24027
- Source Entity Count
- 1
- Preferred Name
- Ethylpyrazine
- Name En
- Pubchem Id
- 26331
- Smiles Canonical
- CCc1cnccn1
- Molecular Formula
- C6H8N2
- Molecular Weight
- 108.1440
- Inchikey
- KVFIJIWMDBAGDP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3
- Isomeric Smiles
- CCC1=NC=CN=C1
- Cas Id
- Ob Score
- Mol Logp
- 1.0390
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5370
- Polar Surface Area
- 25.7800
- Molecular Volume
- 92.6000
- Alogp
- 0.4780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethylpyrazine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethylpyrazine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ethyl-pyrazine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ethyl-pyrazine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13925-00-3
Role
alias
Source
HERB_v2
Preferred
No
Name
13925-00-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-ETHYLPYRAZINE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-ETHYLPYRAZINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethyl-1,4-diazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethyl-1,4-diazine
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3281
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3281
Role
alias
Source
itcmdb_public
Preferred
No
Name
Moldin
Role
alias
Source
HERB_v2
Preferred
No
Name
Moldin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrazine, 2-ethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrazine, 2-ethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrazine, ethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrazine, ethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
ethyl-pyrazine鱼腥草Houttuynia cordata13925-00-32-ETHYLPYRAZINE2-Ethyl-1,4-diazineFEMA No. 3281MoldinPyrazine, 2-ethyl-Pyrazine, ethyl-2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025981
Npass
NPC288423
Tcmid
3292540572
Pub Chem
26331
Tcmbank
TCMBANKIN003537TCMBANKIN060741
Etcm Ingredient
ethyl-pyrazine
Itcmdb Generated
ITX-INGREDIENT-1AB769A829A8ITX-INGREDIENT-68EB74C40D37
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.15563
Jx
2.73388
Jy
2.86033
Bic
0.62311
Cic
0.84436
Phi
1.56852
Sic
0.71854
Log D
0.478
Sc 0
8
Sc 1
8
Sc 2
9
Alog P
0.478
Chi 0
5.81999
Chi 1
3.93185
Chi 2
2.91228
In Ch I
InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3
Mol Wt
108.144
Pmi X
13.1732
Energy
14.5
Sc 3 C
1
Sc 3 P
10
Smiles
c1(C([H])([H])C([H])([H])[H])nc([H])c([H])nc1[H]
Zagreb
34
37 Flag
37
Chi 3 C
0.20412
Chi 3 P
2.30209
Chi V 0
4.83358
Chi V 1
2.68087
Chi V 2
1.5503
C Count
6
Kappa 1
6.125
Kappa 2
3.11111
Kappa 3
1.79999
Mol Log P
1.039
N Count
2
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
30.962
Chi 3 Ch
0
Dipole X
-0.48662
Dipole Y
0.17484
Dipole Z
0.0001
Iac Mean
1.40563
In Ch Ikey
KVFIJIWMDBAGDP-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
鱼腥草
Admet Bbb
-0.363
Chi V 3 C
0.09128
Chi V 3 P
0.97888
Es Sum D O
0
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
2
Hbd Count
0
Iac Total
22.4902
Jurs Rasa
0.85292
Jurs Rncg
0.44216
Jurs Rncs
11.2183
Jurs Rpcg
0.29581
Jurs Rpcs
2.14339
Jurs Rpsa
0.14707
Jurs Sasa
254.291
Jurs Tasa
216.891
Jurs Tpsa
37.4008
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
33.9802
Shadow Xz
22.8536
Shadow Yz
15.7955
Shadow Nu
2.45811
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/ethyl-pyrazine.mol2
Chi V 3 Ch
0
Dipole Mag
0.51707
Es Sum Aa N
7.927
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
5.22124
Kappa 2 Am
2.4033
Kappa 3 Am
1.27707
Num Hdonors
0
Num Chains
1
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
5.164
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.048
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
2.059
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-12.7651
Jurs Dpsa 3
19.4831
Jurs Fnsa 1
0.52509
Jurs Fnsa 2
-0.31016
Jurs Fnsa 3
-0.05433
Jurs Fpsa 1
0.4749
Jurs Fpsa 2
0.09371
Jurs Fpsa 3
0.02229
Jurs Pnsa 1
133.528
Jurs Pnsa 2
-78.8687
Jurs Pnsa 3
-13.8134
Jurs Ppsa 1
120.763
Jurs Ppsa 3
5.66968
Jurs Wnsa 1
33.9551
Jurs Wnsa 2
-20.0556
Jurs Wnsa 3
-3.51263
Jurs Wpsa 1
30.709
Jurs Wpsa 3
1.44175
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
22.521
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
0
Es Sum Ss Ch2
0.966
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
0
Admet Alog P98
0.478
Admet Ext Ppb
-5.92314
Drug Likeness
0.537
Es Count Aa Ch
3
Es Count Aa Nh
0
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
0
Es Count Dss C
0
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.3846
Shadow Xyfrac
0.67127
Shadow Xzfrac
0.80423
Shadow Yzfrac
0.76702
Strain Energy
15.23
Es Count Ss Ch2
1
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
108.069
Molecular Sasa
284.586
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.35771
Shadow Ylength
6.05671
Shadow Zlength
3.40005
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
CCC1=NC=CN=C1
Molecular Savol
249.912
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.36778
Admet Solubility
-0.963
Canonical Smiles
CCC1=NC=CN=C1
Herb Alias Names
2-ETHYLPYRAZINE13925-00-32-Ethyl-1,4-diazinePyrazine, ethyl-2-ethyl pyrazineMoldinFEMA No. 3281Pyrazine, 2-ethyl-2-Ethyl-pyrazine
Minimized Energy
-0.73
Molecular Weight
108.070
Molecular Volume
92.6
Molecular Weight
108.141
Num Macro Chains
0
Molecular Formula
C6H8N2
Molecular Formula
C6H8N2
Molecular Formula
C6H8N2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
45.1026
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.246
Admet Ext Hepatotoxic
-3.67038
Admet Unknown Alog P98
0
Molecular Surface Area
133.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
25.78
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.158
Admet Ext Ppb Applicability#Md
9.70949
Fda Maximum Daily Dose (Fdamdd)
0.120
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7848
Admet Ext Ppb Applicability#Mdpvalue
0.956454
Molecular Fractional Polar Surface Area
0.193
Admet Ext Hepatotoxic Applicability#Md
7.47892
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.973099
Quantitative Estimate Of Drug Likeness（Qed）
0.537