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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 737
- Core Entity Id
- 4012
- Source Entity Count
- 1
- Preferred Name
- 2,4-dichloro-6-aminopyridine
- Name En
- Pubchem Id
- 5316649
- Smiles Canonical
- C1=C(C=C(N=C1N)Cl)Cl
- Molecular Formula
- C5H4Cl2N2
- Molecular Weight
- 163.0070
- Inchikey
- AGJMDETXSYICGZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H4Cl2N2/c6-3-1-4(7)9-5(8)2-3/h1-2H,(H2,8,9)
- Isomeric Smiles
- C1=C(C=C(N=C1N)Cl)Cl
- Cas Id
- Ob Score
- Mol Logp
- 1.9706
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5930
- Polar Surface Area
- 38.9000
- Molecular Volume
- 102.2100
- Alogp
- 2.0090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-Dichloro-6-aminopyridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4-dichloro-6-aminopyridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-dichloro-6-aminopyridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4-dichloro-6-aminopyridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
116632-24-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
116632-24-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-AMINO-4,6-DICHLORO-PYRIDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-4,6-dichloropyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pyridinamine, 4,6-dichloro-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pyridinamine, 4,6-dichloro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,6-dichloro-pyridin-2-ylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6-dichloro-pyridin-2-ylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,6-dichloropyridin-2-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6-dichloropyridin-2-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50415706
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50415706
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD04037218
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD04037218
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL247619
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL247619
Role
alias
Source
itcmdb_public
Preferred
No
Name
苦树皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Quassiawood Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
116632-24-72-AMINO-4,6-DICHLORO-PYRIDINE2-Amino-4,6-dichloropyridine2-Pyridinamine, 4,6-dichloro-4,6-dichloro-pyridin-2-ylamine4,6-dichloropyridin-2-amineDTXSID50415706MFCD04037218SCHEMBL247619苦树皮KU SHU PIIndian Quassiawood Bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004309
Npass
NPC308227
Tcmid
5417
Pub Chem
5316649
Tcmbank
TCMBANKIN030639TCMBANKIN053985
Etcm Ingredient
2,4-Dichloro-6-aminopyridine
Itcmdb Generated
ITX-INGREDIENT-8902C11F857DITX-INGREDIENT-FCE99A31328A
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.58496
Jx
3.00364
Jy
3.18139
Bic
0.44211
Cic
1.58496
Phi
1.78386
Sic
0.5
Log D
2.009
Sc 0
9
Sc 1
9
Sc 2
12
Alog P
2.009
Chi 0
6.85337
Chi 1
4.18154
Chi 2
4.02262
In Ch I
InChI=1S/C5H4Cl2N2/c6-3-1-4(7)9-5(8)2-3/h1-2H,(H2,8,9)
Mol Wt
163.007
Pmi X
52.0036
Energy
14.04
Sc 3 C
3
Sc 3 P
12
Smiles
C1=C(C=C(N=C1N)Cl)Cl
Zagreb
42
Chi 3 C
0.86602
Chi 3 P
2.41421
Chi V 0
5.94705
Chi V 1
3.02448
Chi V 2
2.35663
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
2
Mol Log P
1.9706
Sc 3 Ch
0
Alog P Mr
39.585
Chi 3 Ch
0
Dipole X
-1.05211
Dipole Y
-1.61834
Dipole Z
0.00013
Iac Mean
1.88431
In Ch Ikey
AGJMDETXSYICGZ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
苦树皮
Admet Bbb
-0.131
Chi V 3 C
0.4099
Chi V 3 P
1.19051
Es Sum D O
0
Es Sum T N
0
E Adj Equ
71.014
E Adj Mag
110.039
Hba Count
1
Hbd Count
1
Iac Total
24.4961
Jurs Rasa
0.74784
Jurs Rncg
0.42788
Jurs Rncs
23.4899
Jurs Rpcg
0.46365
Jurs Rpcs
3.24756
Jurs Rpsa
0.25215
Jurs Sasa
292.311
Jurs Tasa
218.603
Jurs Tpsa
73.708
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
40.4295
Shadow Xz
24.9443
Shadow Yz
20.6581
Shadow Nu
2.54533
Tcm Name2
KU SHU PI
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/2261.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.93026
Es Sum Aa N
3.693
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
6.64723
Kappa 2 Am
2.41525
Kappa 3 Am
1.73215
Num Hdonors
1
Num Chains
3
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
3.062
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.166
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
5.279
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-249.802
Jurs Dpsa 3
33.0686
Jurs Fnsa 1
0.92728
Jurs Fnsa 2
-0.62162
Jurs Fnsa 3
-0.10598
Jurs Fpsa 1
0.07271
Jurs Fpsa 2
0.02069
Jurs Fpsa 3
0.00715
Jurs Pnsa 1
271.056
Jurs Pnsa 2
-181.706
Jurs Pnsa 3
-30.9785
Jurs Ppsa 1
21.2543
Jurs Ppsa 3
2.09015
Jurs Wnsa 1
79.2326
Jurs Wnsa 2
-53.1146
Jurs Wnsa 3
-9.05534
Jurs Wpsa 1
6.21285
Jurs Wpsa 3
0.61097
Num Pi Bonds
0
Tcm Name En
Indian Quassiawood Bark
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
2.009
Admet Ext Ppb
-1.54195
Drug Likeness
0.593
Es Count Aa Ch
2
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
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
4
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.7177
Shadow Xyfrac
0.59145
Shadow Xzfrac
0.8
Shadow Yzfrac
0.76923
Strain Energy
14.6
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
161.975
Molecular Sasa
301.55
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.90867
Shadow Ylength
7.67299
Shadow Zlength
3.5
Admet Bbb Level
2
Isomeric Smiles
C1=C(C=C(N=C1N)Cl)Cl
Molecular Savol
285.777
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.63483
Admet Solubility
-2.627
Canonical Smiles
C1=C(C=C(N=C1N)Cl)Cl
Herb Alias Names
2-Amino-4,6-dichloropyridine116632-24-74,6-dichloropyridin-2-amineMFCD040372182-Pyridinamine, 4,6-dichloro-4,6-dichloro-pyridin-2-ylamine2-AMINO-4,6-DICHLORO-PYRIDINESCHEMBL2476194,6-dichloropyridin-2-ylamineDTXSID50415706
Minimized Energy
-0.56
Molecular Weight
161.980
Molecular Volume
102.21
Molecular Weight
163.005
Num Macro Chains
0
Molecular Formula
C5H4Cl2N2
Molecular Formula
C5H4Cl2N2
Molecular Formula
C5H4Cl2N2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
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
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.204
Admet Ext Hepatotoxic
0.445524
Admet Unknown Alog P98
0
Molecular Surface Area
150.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
38.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.276
Admet Ext Ppb Applicability#Md
14.4949
Fda Maximum Daily Dose (Fdamdd)
0.880
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.52276
Admet Ext Ppb Applicability#Mdpvalue
0.00001
Molecular Fractional Polar Surface Area
0.259
Admet Ext Hepatotoxic Applicability#Md
18.152
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.221567
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.547