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Herb: 3Ingredient: 1Target: 8Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19141
- Core Entity Id
- 24454
- Source Entity Count
- 1
- Preferred Name
- Felosan
- Name En
- Pubchem Id
- 64950
- Smiles Canonical
- CNC(=O)C1=CN=CC=C1
- Molecular Formula
- C7H8N2O
- Molecular Weight
- 136.1540
- Inchikey
- ZYVXHFWBYUDDBM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
- Isomeric Smiles
- CNC(=O)C1=CN=CC=C1
- Cas Id
- 114-33-0
- Ob Score
- 76.0396
- Mol Logp
- 0.4412
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6080
- Polar Surface Area
- 41.9900
- Molecular Volume
- 103.9200
- Alogp
- -0.1130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Felosan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Felosan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Felosan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Felosan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
114-33-0
Role
alias
Source
TCMBank
Preferred
No
Name
114-33-0
Role
alias
Source
HERB_v2
Preferred
No
Name
114-33-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Methylcarbamoyl)pyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Methylcarbamoyl)pyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Methylcarbamoyl)pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
3-(N-Methylcarbamoyl)pyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(N-Methylcarbamoyl)pyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(N-Methylcarbamoyl)pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pyridinecarboxamide, N-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pyridinecarboxamide, N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Pyridinecarboxamide, N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Pyridinecarboxamide, N-methyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-046-4
Role
alias
Source
TCMBank
Preferred
No
Name
N -Methyl nicotineamide
Role
alias
Source
TCMBank
Preferred
No
Name
N'-Methylnicotinamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methyl-3-pyridinecarboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methyl-3-pyridinecarboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methyl-3-pyridinecarboxamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methylnicotinamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methylnicotinamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-methylpyridine-3-carboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-methylpyridine-3-carboxamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-methylpyridine-3-carboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC66521
Role
alias
Source
TCMBank
Preferred
No
Name
Nicotinamide, N-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Nicotinamide, N-methyl- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Nicotinic acid methylamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Nicotinic acid methylamide
Role
alias
Source
TCMBank
Preferred
No
Name
Nicotinic acid methylamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nicotinyl Methylamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Nicotinyl Methylamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR 4415
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00404444
Role
alias
Source
TCMBank
Preferred
No
Name
N'-Methyl nicotineamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
裙带菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QUN DAI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Undaria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
114-33-03-(Methylcarbamoyl)pyridine3-(N-Methylcarbamoyl)pyridine3-Pyridinecarboxamide, N-methyl-3-Pyridinecarboxamide, N-methyl- (9CI)EINECS 204-046-4N -Methyl nicotineamideN'-MethylnicotinamideN-Methyl-3-pyridinecarboxamideN-MethylnicotinamideN-methylpyridine-3-carboxamideNSC66521Nicotinamide, N-methyl-Nicotinamide, N-methyl- (8CI)Nicotinic acid methylamideNicotinyl MethylamideSR 4415ZINC00404444N'-Methyl nicotineamide裙带菜QUN DAI CAIUndaria
Cross References
Trusted external identifiers retained for this final record.
Cas
114-33-0
Herb
HBIN026422HBIN037107
Npass
NPC212125
Tcmid
1461031667
Tcmsp
MOL010613
Sym Map
SMIT11634
Pub Chem
64950
Tcmbank
TCMBANKIN018259TCMBANKIN061374TCMBANKIN056623
Etcm Ingredient
N'-Methyl nicotineamide
Itcmdb Generated
ITX-INGREDIENT-2A766B91BD0FITX-INGREDIENT-79704FF14EC6
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64643
Jx
2.75013
Jy
2.88346
Bic
0.69508
Cic
0.67548
Phi
1.99445
Sic
0.79665
Log D
-0.113
Sc 0
10
Sc 1
10
Sc 2
12
Type
Other ingredients
Alog P
-0.113
Chi 0
7.39734
Chi 1
4.84253
Chi 2
3.78362
In Ch I
InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
Mol Wt
136.154
Pmi X
19.7166
Cas Id
114-33-0
Energy
15.52
Sc 3 C
2
Sc 3 P
14
Smiles
CNC(=O)C1=CN=CC=C1
Zagreb
44
Chi 3 C
0.40236
Chi 3 P
3.09851
Chi V 0
5.66486
Chi V 1
2.96453
Chi V 2
1.82082
Kappa 1
8.1
Kappa 2
4
Kappa 3
2.28571
Mol Log P
0.4412
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
37.378
Chi 3 Ch
0
Dipole X
0.20231
Dipole Y
-0.4224
Dipole Z
-0.00002
Iac Mean
1.63373
In Ch Ikey
ZYVXHFWBYUDDBM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
76.0396308876.03963176.04
Suppress
0
Tcm Name
裙带菜
Admet Bbb
-0.844
Chi V 3 C
0.13436
Chi V 3 P
1.15078
Es Sum D O
10.862
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
2
Hbd Count
1
Iac Total
29.4072
Jurs Rasa
0.69602
Jurs Rncg
0.33451
Jurs Rncs
5.48729
Jurs Rpcg
0.66791
Jurs Rpcs
6.45276
Jurs Rpsa
0.30397
Jurs Sasa
290.447
Jurs Tasa
202.157
Jurs Tpsa
88.2901
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
40.6463
Shadow Xz
27.0732
Shadow Yz
15.0834
Shadow Nu
2.87676
Tcm Name2
QUN DAI CAI
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/5777.mol2
Reference
1305
Chi V 3 Ch
0
Dipole Mag
0.46834
Es Sum Aa N
3.792
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
6.736
Kappa 2 Am
2.96088
Kappa 3 Am
1.54644
Num Hdonors
1
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
6.598
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.588
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.104
Es Sum S Ch3
1.592
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.502
Es Sum Sss N
0
Jurs Dpsa 1
-127.659
Jurs Dpsa 3
29.4454
Jurs Fnsa 1
0.71976
Jurs Fnsa 2
-0.6765
Jurs Fnsa 3
-0.08491
Jurs Fpsa 1
0.28023
Jurs Fpsa 2
0.10246
Jurs Fpsa 3
0.01647
Jurs Pnsa 1
209.053
Jurs Pnsa 2
-196.486
Jurs Pnsa 3
-24.659
Jurs Ppsa 1
81.3943
Jurs Ppsa 3
4.78638
Jurs Wnsa 1
60.719
Jurs Wnsa 2
-57.0688
Jurs Wnsa 3
-7.16216
Jurs Wpsa 1
23.6408
Jurs Wpsa 3
1.39019
Num Pi Bonds
0
Tcm Name En
Undaria
Admet Psa 2 D
41.372
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
3
Num H Donors
1
Admet Alog P98
-0.113
Admet Ext Ppb
-7.30508
Drug Likeness
0.608
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
1
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
10
Rad Of Gyration
1.84293
Shadow Xyfrac
0.7178
Shadow Xzfrac
0.81405
Shadow Yzfrac
0.76628
Strain Energy
16.52
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
136.064
Molecular Sasa
311.036
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.78124
Shadow Ylength
5.78923
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
CNC(=O)C1=CN=CC=C1
Molecular Savol
274.805
Molecule Weight
136.17
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.07489
Admet Solubility
-0.495
Canonical Smiles
CNC(=O)C1=CN=CC=C1
Herb Alias Names
N-Methylnicotinamide114-33-0N-methylpyridine-3-carboxamide3-Pyridinecarboxamide, N-methyl-Nicotinyl MethylamideNicotinic acid methylamide3-(Methylcarbamoyl)pyridineN'-MethylnicotinamideN-Methyl-3-pyridinecarboxamide3-(N-Methylcarbamoyl)pyridine
Minimized Energy
-1
Molecular Weight
136.060
Molecular Volume
103.92
Molecular Weight
136.15
Num Macro Chains
0
Molecular Formula
C7H8N2O
Molecular Formula
C7H8N2O
Molecular Formula
C7H8N2O
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
72.8035
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.278
Admet Ext Hepatotoxic
1.49879
Admet Unknown Alog P98
0
Molecular Surface Area
156.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
41.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.234
Admet Ext Ppb Applicability#Md
9.52976
Fda Maximum Daily Dose (Fdamdd)
0.106
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7677
Admet Ext Ppb Applicability#Mdpvalue
0.975181
Molecular Fractional Polar Surface Area
0.268
Admet Ext Hepatotoxic Applicability#Md
9.67368
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.033751
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.17189
Quantitative Estimate Of Drug Likeness（Qed）
0.608