Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40260
- Core Entity Id
- 83271
- Source Entity Count
- 1
- Preferred Name
- ethyl nicotinate
- Name En
- Pubchem Id
- 69188
- Smiles Canonical
- CCOC(=O)c1cccnc1
- Molecular Formula
- C8H9NO2
- Molecular Weight
- 151.1630
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.8830
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 39.1900
- Molecular Volume
- 119.3600
- Alogp
- 0.8830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
ethyl nicotinate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ethyl nicotinate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN000380
Etcm Ingredient
ethyl nicotinate
Itcmdb Generated
ITX-INGREDIENT-0975813044CFITX-INGREDIENT-926DB03B21F4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
2.57252
Jy
2.73112
Bic
0.72829
Cic
0.61408
Phi
2.74423
Sic
0.82249
Log D
0.883
Sc 0
11
Sc 1
11
Sc 2
13
Alog P
0.883
Chi 0
8.10444
Chi 1
5.34253
Chi 2
4.16404
Pmi X
23.8342
Energy
14.72
Sc 3 C
2
Sc 3 P
15
Smiles
c1([H])c(C(OC([H])([H])C([H])([H])[H])=O)c([H])nc([H])c1[H]
Zagreb
48
37 Flag
37
Chi 3 C
0.40236
Chi 3 P
3.19858
Chi V 0
6.28021
Chi V 1
3.41444
Chi V 2
1.96217
C Count
8
Kappa 1
9.0909
Kappa 2
4.79289
Kappa 3
2.84444
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
40.176
Chi 3 Ch
0
Dipole X
1.06852
Dipole Y
-0.53024
Dipole Z
0.00013
Iac Mean
1.59546
Is Chiral
0
Tcm Name
大腹皮
Admet Bbb
-0.474
Chi V 3 C
0.125
Chi V 3 P
1.17267
Es Sum D O
10.982
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
3
Hbd Count
0
Iac Total
31.9092
Jurs Rasa
0.74408
Jurs Rncg
0.32319
Jurs Rncs
3.9477
Jurs Rpcg
0.61259
Jurs Rpcs
5.17856
Jurs Rpsa
0.25591
Jurs Sasa
312.908
Jurs Tasa
232.831
Jurs Tpsa
80.0764
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.5917
Shadow Xz
30.0901
Shadow Yz
15.9625
Shadow Nu
3.17028
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/5.理气药(22-22)/大腹皮/Structure/ethyl nicotinate.mol2
Chi V 3 Ch
0
Dipole Mag
1.19285
Es Sum Aa N
3.787
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
4.748
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.88224
Kappa 2 Am
3.82968
Kappa 3 Am
2.12547
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.47
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.494
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.319
Es Sum S Ch3
1.772
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-92.6358
Jurs Dpsa 3
31.4792
Jurs Fnsa 1
0.64802
Jurs Fnsa 2
-0.62632
Jurs Fnsa 3
-0.07969
Jurs Fpsa 1
0.35197
Jurs Fpsa 2
0.16904
Jurs Fpsa 3
0.02091
Jurs Pnsa 1
202.772
Jurs Pnsa 2
-195.979
Jurs Pnsa 3
-24.9352
Jurs Ppsa 1
110.136
Jurs Ppsa 3
6.54401
Jurs Wnsa 1
63.4489
Jurs Wnsa 2
-61.3233
Jurs Wnsa 3
-7.80243
Jurs Wpsa 1
34.4624
Jurs Wpsa 3
2.04767
Num Pi Bonds
0
Tcm Name En
Areca Peel
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
37.491
Es Count Aa N
1
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.396
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
3
Num H Donors
0
Admet Alog P98
0.883
Admet Ext Ppb
-5.38576
Es Count Aa Ch
4
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
1
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 Fragments
1
Num Hydrogens
9
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
2.12367
Shadow Xyfrac
0.67881
Shadow Xzfrac
0.82098
Shadow Yzfrac
0.75347
Strain Energy
15.88
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
151.063
Molecular Sasa
330.32
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7793
Shadow Ylength
6.23074
Shadow Zlength
3.40012
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Molecular Savol
291.267
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.16345
Admet Solubility
-1.392
Minimized Energy
-1.16
Molecular Weight
151.060
Molecular Volume
119.36
Molecular Weight
151.163
Num Macro Chains
0
Molecular Formula
C8H9NO2
Molecular Formula
C8H9NO2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
63.7469
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.575
Admet Ext Hepatotoxic
-4.9444
Admet Unknown Alog P98
0
Molecular Surface Area
170.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
39.19
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
9.89172
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.279
Admet Ext Ppb Applicability#Mdpvalue
0.92754
Molecular Fractional Polar Surface Area
0.23
Admet Ext Hepatotoxic Applicability#Md
9.81856
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000156
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.130816
Quantitative Estimate Of Drug Likeness（Qed）
0.597