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Herb: 5Ingredient: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27708
- Core Entity Id
- 33980
- Source Entity Count
- 1
- Preferred Name
- N-methylanthranylamide
- Name En
- Pubchem Id
- 101222
- Smiles Canonical
- CNC1=CC=CC=C1C(=O)N
- Molecular Formula
- C8H10N2O
- Molecular Weight
- 150.1810
- Inchikey
- KTDNXQLRLSPQOK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10N2O/c1-10-7-5-3-2-4-6(7)8(9)11/h2-5,10H,1H3,(H2,9,11)
- Isomeric Smiles
- CNC1=CC=CC=C1C(=O)N
- Cas Id
- Ob Score
- Mol Logp
- 0.8272
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6560
- Polar Surface Area
- 55.1200
- Molecular Volume
- 117.6400
- Alogp
- 0.6400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Methylanthranylamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-Methylanthranylamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-methylanthranylamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methylanthranylamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-methylanthranylamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(Methylamino)benzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylamino-benzenecarboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylamino-benzenecarboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylaminobenzamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
7505-81-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
7505-81-9
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 2208134
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2208134
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzamide, 2-(methylamino)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzamide, 2-(methylamino)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzamide, o-(methylamino)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzamide, o-(methylamino)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70226018
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70226018
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00025469
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00025469
Role
alias
Source
HERB_v2
Preferred
No
Name
o-(Methylamino)benzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
o-(Methylamino)benzamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(Methylamino)benzamide2-Methylamino-benzenecarboxamide2-Methylaminobenzamide7505-81-9BRN 2208134Benzamide, 2-(methylamino)-Benzamide, o-(methylamino)-DTXSID70226018MFCD00025469o-(Methylamino)benzamide吴茱萸WU ZHU YUMedicinal Evodia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037068
Npass
NPC172790
Tcmid
14136
Sym Map
SMIT16536
Pub Chem
101222
Tcmbank
TCMBANKIN033440TCMBANKIN056544
Etcm Ingredient
N-Methylanthranylamide
Itcmdb Generated
ITX-INGREDIENT-F2D58D453FB2ITX-INGREDIENT-76CA2B7DAA0D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
3.04175
Jy
3.14525
Bic
0.79239
Cic
0.36363
Phi
2.10815
Sic
0.89488
Log D
0.637
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
0.64
Chi 0
8.26758
Chi 1
5.25321
Chi 2
4.36065
In Ch I
InChI=1S/C8H10N2O/c1-10-7-5-3-2-4-6(7)8(9)11/h2-5,10H,1H3,(H2,9,11)
Mol Wt
150.181
Pmi X
52.3946
Energy
17.36
Sc 3 C
3
Sc 3 P
17
Smiles
CNC1=CC=CC=C1C(=O)N
Zagreb
50
Chi 3 C
0.63608
Chi 3 P
3.34855
Chi V 0
6.29499
Chi V 1
3.32014
Chi V 2
2.15983
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.21453
Mol Log P
0.8271999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
44.832
Chi 3 Ch
0
Dipole X
0.70853
Dipole Y
-1.02055
Dipole Z
-0.0002
Iac Mean
1.57235
In Ch Ikey
KTDNXQLRLSPQOK-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
吴茱萸
Admet Bbb
-0.852
Chi V 3 C
0.20326
Chi V 3 P
1.46186
Es Sum D O
10.762
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
1
Hbd Count
2
Iac Total
33.0194
Jurs Rasa
0.65455
Jurs Rncg
0.29194
Jurs Rncs
14.3034
Jurs Rpcg
0.74777
Jurs Rpcs
7.22432
Jurs Rpsa
0.34544
Jurs Sasa
301.838
Jurs Tasa
197.568
Jurs Tpsa
104.27
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.1137
Shadow Xz
22.5924
Shadow Yz
23.0101
Shadow Nu
2.49279
Tcm Name2
WU ZHU YU
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/5491.mol2
Reference
2347
Chi V 3 Ch
0
Dipole Mag
1.24238
Es Sum Aa N
0
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
7.59537
Kappa 2 Am
3.05313
Kappa 3 Am
1.49037
Num Hdonors
2
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
1
Es Count T N
0
Es Sum Aa Ch
7.118
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.287
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.408
Es Sum S Ch3
1.751
Es Sum S Nh2
5.111
Es Sum S Nh3
0
Es Sum Ss Nh
2.876
Es Sum Sss N
0
Jurs Dpsa 1
-259.33
Jurs Dpsa 3
38.62
Jurs Fnsa 1
0.92958
Jurs Fnsa 2
-1.03491
Jurs Fnsa 3
-0.11869
Jurs Fpsa 1
0.07041
Jurs Fpsa 2
0.02278
Jurs Fpsa 3
0.00926
Jurs Pnsa 1
280.584
Jurs Pnsa 2
-312.375
Jurs Pnsa 3
-35.8232
Jurs Ppsa 1
21.2543
Jurs Ppsa 3
2.79685
Jurs Wnsa 1
84.6909
Jurs Wnsa 2
-94.2866
Jurs Wnsa 3
-10.8128
Jurs Wpsa 1
6.41536
Jurs Wpsa 3
0.84419
Num Pi Bonds
0
Tcm Name En
Medicinal Evodia
Admet Psa 2 D
56.651
Es Count Aa N
0
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
2
Admet Alog P98
0.64
Admet Ext Ppb
-2.88763
Drug Likeness
0.656
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
1
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
10
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.72101
Shadow Xyfrac
0.63787
Shadow Xzfrac
0.79629
Shadow Yzfrac
0.79844
Strain Energy
18.42
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
150.079
Molecular Sasa
329.466
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.34439
Shadow Ylength
8.47576
Shadow Zlength
3.4001
Admet Bbb Level
3
Isomeric Smiles
CNC1=CC=CC=C1C(=O)N
Molecular Savol
289.405
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.33232
Admet Solubility
-0.913
Canonical Smiles
CNC1=CC=CC=C1C(=O)N
Herb Alias Names
2-(Methylamino)benzamide7505-81-92-MethylaminobenzamideBenzamide, 2-(methylamino)-Benzamide, o-(methylamino)-o-(Methylamino)benzamideBRN 22081342-Methylamino-benzenecarboxamideMFCD00025469DTXSID70226018
Minimized Energy
-1.06
Molecular Weight
150.080
Molecular Volume
117.64
Molecular Weight
150.178
Num Macro Chains
0
Molecular Formula
C8H10N2O
Molecular Formula
C8H10N2O
Molecular Formula
C8H10N2O
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
111.109
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.655
Admet Ext Hepatotoxic
-1.26352
Admet Unknown Alog P98
0
Molecular Surface Area
169.96
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
55.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.337
Admet Ext Ppb Applicability#Md
9.4717
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5893
Admet Ext Ppb Applicability#Mdpvalue
0.979574
Molecular Fractional Polar Surface Area
0.324
Admet Ext Hepatotoxic Applicability#Md
8.74461
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.046033
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.586869
Quantitative Estimate Of Drug Likeness（Qed）
0.656