Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31134
- Core Entity Id
- 37791
- Source Entity Count
- 1
- Preferred Name
- Pymadin
- Name En
- Pubchem Id
- 1727
- Smiles Canonical
- C1=CN=CC=C1N
- Molecular Formula
- C5H6N2
- Molecular Weight
- 94.1170
- Inchikey
- NUKYPUAOHBNCPY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
- Isomeric Smiles
- C1=CN=CC=C1N
- Cas Id
- 504-24-5
- Ob Score
- 78.5070
- Mol Logp
- 0.6638
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5130
- Polar Surface Area
- 38.9000
- Molecular Volume
- 73.0500
- Alogp
- -0.0680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pymadin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pymadin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pymadin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pymadin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
275875_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
36687_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
4 AP
Role
alias
Source
TCMBank
Preferred
No
Name
4-AP
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-AP
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Aminopyridine
Role
alias
Source
TCMBank
Preferred
No
Name
4-Pyridinamine
Role
alias
Source
TCMBank
Preferred
No
Name
4-Pyridinamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Pyridinamine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Pyridylamine
Role
alias
Source
TCMBank
Preferred
No
Name
4-Pyridylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Pyridylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-aminopyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-aminopyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-22-09-00106 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
504-24-5
Role
alias
Source
TCMBank
Preferred
No
Name
504-24-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
504-24-5
Role
alias
Source
HERB_v2
Preferred
No
Name
A106
Role
alias
Source
TCMBank
Preferred
No
Name
A78403_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AC-907/25014071
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-52547
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS020431
Role
alias
Source
TCMBank
Preferred
No
Name
AMINOPYRIDINE
Role
alias
Source
TCMBank
Preferred
No
Name
Amino-4 pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
Ampydin
Role
alias
Source
TCMBank
Preferred
No
Name
Avitrol
Role
alias
Source
TCMBank
Preferred
No
Name
Avitrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Avitrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Avitrol 200
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0105782
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001562
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_000353
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_000842
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_001331
Role
alias
Source
TCMBank
Preferred
No
Name
Bio2_000282
Role
alias
Source
TCMBank
Preferred
No
Name
Bio2_000762
Role
alias
Source
TCMBank
Preferred
No
Name
C13728
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:34385
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 038
Role
alias
Source
TCMBank
Preferred
No
Name
Compound 1861
Role
alias
Source
TCMBank
Preferred
No
Name
D04127
Role
alias
Source
TCMBank
Preferred
No
Name
Dalfampridine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dalfampridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DivK1c_000572
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-987-9
Role
alias
Source
TCMBank
Preferred
No
Name
EL-970
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 069201
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100032
Role
alias
Source
TCMBank
Preferred
No
Name
Fampridine
Role
alias
Source
HERB_v2
Preferred
No
Name
Fampridine
Role
alias
Source
TCMBank
Preferred
No
Name
Fampridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fampridine (USAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Fampridine [USAN:INN]
Role
alias
Source
TCMBank
Preferred
No
Name
Fampridine-SR
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 6037
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000572
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_034032
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000572
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000282
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000635
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002850
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003203
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005418
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005771
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_000563
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_000564
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001888
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_000282
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001505
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000282
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000635
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-A-0152
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000032
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069400
Role
alias
Source
TCMBank
Preferred
No
Name
Mi-W-3
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015009-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024890-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024890-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024890-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024890-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024890-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024890-08
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024890-09
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000572
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 15041
Role
alias
Source
TCMBank
Preferred
No
Name
Neurelan
Role
alias
Source
TCMBank
Preferred
No
Name
Neurelan (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
PYRIDINE,4-AMINO
Role
alias
Source
TCMBank
Preferred
No
Name
Philips 1861
Role
alias
Source
TCMBank
Preferred
No
Name
Phillips 1861
Role
alias
Source
TCMBank
Preferred
No
Name
Pimadin (free base)
Role
alias
Source
TCMBank
Preferred
No
Name
Prc 1237
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste no. P008
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004393
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066228.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000058211
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001486
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1501130
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001413
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000914
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001013
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001501
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000155
Role
alias
Source
TCMBank
Preferred
No
Name
Tocris-0940
Role
alias
Source
TCMBank
Preferred
No
Name
UPCMLD-DP125:001
Role
alias
Source
TCMBank
Preferred
No
Name
VMI 10-3
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T6NJ DZ
Role
alias
Source
TCMBank
Preferred
No
Name
[J.Pharmacol.Exp.Ther. 275:864 (1995)]
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Aminopyridine
Role
alias
Source
TCMBank
Preferred
No
Name
p-Aminopyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Aminopyridine
Role
alias
Source
TCMBank
Preferred
No
Name
p-Aminopyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Aminopyridine [UN2671] [Poison]
Role
alias
Source
TCMBank
Preferred
No
Name
pyridin-4-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
pyridin-4-amine
Role
alias
Source
TCMBank
Preferred
No
Name
pyridin-4-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-pyridinamine
Role
preferred
Source
TCMBank
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
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.
275875_ALDRICH36687_RIEDEL4 AP4-AP4-Aminopyridine4-Pyridinamine4-Pyridylamine5-22-09-00106 (Beilstein Handbook Reference)504-24-5A106A78403_ALDRICHAC-907/25014071AI3-52547AIDS020431AMINOPYRIDINEAmino-4 pyridineAmpydinAvitrolAvitrol 200BRN 0105782BSPBio_001562Bio1_000353Bio1_000842Bio1_001331Bio2_000282Bio2_000762C13728CHEBI:34385Caswell No. 038Compound 1861D04127DalfampridineDivK1c_000572EINECS 207-987-9EL-970EPA Pesticide Chemical Code 069201EU-0100032FampridineFampridine (USAN)Fampridine [USAN:INN]Fampridine-SRHSDB 6037IDI1_000572IDI1_034032InChI=1/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7KBio1_000572KBio2_000282KBio2_000635KBio2_002850KBio2_003203KBio2_005418KBio2_005771KBio3_000563KBio3_000564KBio3_001888KBioGR_000282KBioGR_001505KBioSS_000282KBioSS_000635Lopac-A-0152Lopac0_000032MLS000069400Mi-W-3NCGC00015009-01NCGC00024890-01NCGC00024890-03NCGC00024890-04NCGC00024890-05NCGC00024890-07NCGC00024890-08NCGC00024890-09NINDS_000572NSC 15041NeurelanNeurelan (TN)PYRIDINE,4-AMINOPhilips 1861Phillips 1861Pimadin (free base)Prc 1237RCRA waste no. P008SBB004393SDCCGMLS-0066228.P001SMR000058211SPBio_001486SPECTRUM1501130Spectrum2_001413Spectrum3_000914Spectrum4_001013Spectrum5_001501Spectrum_000155Tocris-0940UPCMLD-DP125:001VMI 10-3WLN: T6NJ DZ[J.Pharmacol.Exp.Ther. 275:864 (1995)]gamma-Aminopyridinep-Aminopyridinep-Aminopyridine [UN2671] [Poison]pyridin-4-amine鱼腥草Houttuynia cordata2.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.
Cas
504-24-5
Hit
C1280
Herb
HBIN041350
Npass
NPC57565
Tcmsp
MOL007581
Sym Map
SMIT08990
Pub Chem
1727
Tcmbank
TCMBANKIN031636TCMBANKIN009426
Etcm Ingredient
4-pyridinamine
Itcmdb Generated
ITX-INGREDIENT-3EAC01A81085ITX-INGREDIENT-462FAD67B696
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.84237
Jx
2.94185
Jy
3.04436
Bic
0.5546
Cic
0.96498
Phi
0.94064
Sic
0.65626
Log D
0.476
Sc 0
7
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
-0.068
Chi 0
5.11288
Chi 1
3.39384
Chi 2
2.74318
In Ch I
InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
Mol Wt
94.117
Pmi X
11.2222
Cas Id
504-24-5
Energy
14.36
Sc 3 C
1
Sc 3 P
8
Smiles
C1=CN=CC=C1N
Zagreb
30
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
1.89384
Chi V 0
3.83396
Chi V 1
2.04908
Chi V 2
1.28054
C Count
5
Kappa 1
5.14285
Kappa 2
2.34375
Kappa 3
1.5
Mol Log P
0.6638000000000001
N Count
2
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
28.601
Chi 3 Ch
0
Dipole X
0.32306
Dipole Y
-0.60251
Dipole Z
-0.00027
Iac Mean
1.46048
In Ch Ikey
NUKYPUAOHBNCPY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
78.50778.507292578.507293
Suppress
0
Tcm Name
鱼腥草
Admet Bbb
-0.773
Chi V 3 C
0.09622
Chi V 3 P
0.7061
Es Sum D O
0
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
1
Hbd Count
1
Iac Total
18.9863
Jurs Rasa
0.65196
Jurs Rncg
0.48864
Jurs Rncs
26.7187
Jurs Rpcg
0.39608
Jurs Rpcs
15.4976
Jurs Rpsa
0.34803
Jurs Sasa
225.609
Jurs Tasa
147.089
Jurs Tpsa
78.5198
Num Atoms
7
Num Bonds
7
Num Rings
1
Shadow Xy
28.7389
Shadow Xz
19.0397
Shadow Yz
14.9005
Shadow Nu
2.13398
V Adj Equ
42.2929
V Adj Mag
53.303
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/4-pyridinamine.mol2
Chi V 3 Ch
0
Dipole Mag
0.68365
Es Sum Aa N
3.765
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
0.89182
Num Hdonors
1
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
6.824
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.759
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
5.317
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-56.541
Jurs Dpsa 3
26.7795
Jurs Fnsa 1
0.6253
Jurs Fnsa 2
-0.38713
Jurs Fnsa 3
-0.10849
Jurs Fpsa 1
0.37469
Jurs Fpsa 2
0.0268
Jurs Fpsa 3
0.01021
Jurs Pnsa 1
141.075
Jurs Pnsa 2
-87.3384
Jurs Pnsa 3
-24.4756
Jurs Ppsa 1
84.5342
Jurs Ppsa 3
2.30389
Jurs Wnsa 1
31.8279
Jurs Wnsa 2
-19.7044
Jurs Wnsa 3
-5.52192
Jurs Wpsa 1
19.0717
Jurs Wpsa 3
0.51978
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
37.8
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
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
-0.068
Admet Ext Ppb
-6.75706
Drug Likeness
0.513
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
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 Hacceptors
2
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
7
Rad Of Gyration
1.19841
Shadow Xyfrac
0.68288
Shadow Xzfrac
0.77177
Shadow Yzfrac
0.75555
Strain Energy
14.7
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
94.0531
Molecular Sasa
258.741
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.25572
Shadow Ylength
5.80019
Shadow Zlength
3.40009
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CN=CC=C1N
Molecular Savol
228.088
Molecule Weight
94.13
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.76707
Admet Solubility
-0.227
Canonical Smiles
C1=CN=CC=C1N
Herb Alias Names
4-aminopyridine504-24-5pyridin-4-amineFampridine4-PyridinamineDalfampridine4-Pyridylaminep-Aminopyridine4-APAvitrol
Minimized Energy
-0.34
Molecular Weight
94.050
Molecular Volume
73.05
Molecular Weight
94.11
Num Macro Chains
0
Molecular Formula
C5H6N2
Molecular Formula
C5H6N2
Molecular Formula
C5H6N2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
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
0
Molecular Polar Sasa
83.4085
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.64
Admet Ext Hepatotoxic
0.431676
Admet Unknown Alog P98
0
Molecular Surface Area
109.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
38.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.322
Admet Ext Ppb Applicability#Md
10.6065
Fda Maximum Daily Dose (Fdamdd)
0.096
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.6514
Admet Ext Ppb Applicability#Mdpvalue
0.686831
Molecular Fractional Polar Surface Area
0.353
Admet Ext Hepatotoxic Applicability#Md
12.4486
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.4e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.470