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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32001
- Core Entity Id
- 38758
- Source Entity Count
- 1
- Preferred Name
- Rorifone
- Name En
- Pubchem Id
- 3033049
- Smiles Canonical
- CS(=O)(=O)CCCCCCCCCC#N
- Molecular Formula
- C11H21NO2S
- Molecular Weight
- 231.3610
- Inchikey
- OKNKACRVIGPQAW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H21NO2S/c1-15(13,14)11-9-7-5-3-2-4-6-8-10-12/h2-9,11H2,1H3
- Isomeric Smiles
- CS(=O)(=O)CCCCCCCCCC#N
- Cas Id
- Ob Score
- Mol Logp
- 2.6754
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.5730
- Polar Surface Area
- 66.3100
- Molecular Volume
- 208.5400
- Alogp
- 2.8160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rorifone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rorifone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rorifone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rorifone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-(Methylsulfonyl)decanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
10-methylsulfonyl decanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
53078-90-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
53078-90-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040753811
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040753811
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID30123650
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID30123650
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80201159
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80201159
Role
alias
Source
HERB_v2
Preferred
No
Name
Decanenitrile, 10-(methylsulfonyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Decanenitrile, 10-(methylsulfonyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rorifine
Role
alias
Source
HERB_v2
Preferred
No
Name
Rorifine
Role
alias
Source
itcmdb_public
Preferred
No
Name
焊材;蔊菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAN CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Rorippa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-(Methylsulfonyl)decanenitrile10-methylsulfonyl decanenitrile53078-90-3AKOS040753811DTXCID30123650DTXSID80201159Decanenitrile, 10-(methylsulfonyl)-Rorifine焊材;蔊菜HAN CAIIndian Rorippa
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042407
Npass
NPC181500
Tcmid
18894
Tcm Id
109023797
Pub Chem
3033049
Tcmbank
TCMBANKIN004181TCMBANKIN054274
Etcm Ingredient
Rorifone
Itcmdb Generated
ITX-INGREDIENT-E100556AC1E2ITX-INGREDIENT-1A1461CAAC21
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.46345
Jx
2.96021
Jy
3.09301
Bic
0.59076
Cic
1.44343
Phi
8.39888
Sic
0.63054
Log D
2.816
Sc 0
15
Sc 1
14
Sc 2
16
Alog P
2.816
Chi 0
11.5711
Chi 1
7.06065
Chi 2
6.13908
In Ch I
InChI=1S/C11H21NO2S/c1-15(13,14)11-9-7-5-3-2-4-6-8-10-12/h2-9,11H2,1H3
Mol Wt
231.3609999999999
Pmi X
22.3378
Energy
109.11
Sc 3 C
4
Sc 3 P
12
Smiles
CS(=O)(=O)CCCCCCCCCC#N
Zagreb
60
Chi 3 C
1.56066
Chi 3 P
3.03032
Chi V 0
10.3524
Chi V 1
7.66793
Chi V 2
6.27261
Kappa 1
15
Kappa 2
9.24218
Kappa 3
14
Mol Log P
2.675380000000001
Sc 3 Ch
0
Alog P Mr
62.158
Chi 3 Ch
0
Dipole X
-6.14956
Dipole Y
-12.3153
Dipole Z
3.03187
Iac Mean
1.49513
In Ch Ikey
OKNKACRVIGPQAW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
焊材;蔊菜
Admet Bbb
-0.194
Chi V 3 C
1.05556
Chi V 3 P
3.33396
Es Sum D O
21.615
Es Sum T N
8.308
E Adj Equ
125.845
E Adj Mag
160
Hba Count
2
Hbd Count
0
Iac Total
53.8249
Jurs Rasa
0.82918
Jurs Rncg
0.31962
Jurs Rncs
7.19168
Jurs Rpcg
0.92504
Jurs Rpcs
19.7597
Jurs Rpsa
0.17081
Jurs Sasa
486.351
Jurs Tasa
403.274
Jurs Tpsa
83.0771
Num Atoms
15
Num Bonds
14
Num Rings
0
Shadow Xy
70.9248
Shadow Xz
59.8777
Shadow Yz
18.2788
Shadow Nu
3.84227
Tcm Name2
HAN CAI
V Adj Equ
121.951
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/7374.mol2
Reference
4
Chi V 3 Ch
0
Dipole Mag
14.0952
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
2.128
Kappa 1 Am
14.44
Kappa 2 Am
8.72459
Kappa 3 Am
13.44
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
1
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
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
1.286
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-321.9
Jurs Dpsa 3
90.2887
Jurs Fnsa 1
0.83093
Jurs Fnsa 2
-1.50952
Jurs Fnsa 3
-0.12704
Jurs Fpsa 1
0.16906
Jurs Fpsa 2
0.21919
Jurs Fpsa 3
0.0586
Jurs Pnsa 1
404.126
Jurs Pnsa 2
-734.153
Jurs Pnsa 3
-61.7845
Jurs Ppsa 1
82.2255
Jurs Ppsa 3
28.5043
Jurs Wnsa 1
196.547
Jurs Wnsa 2
-357.057
Jurs Wnsa 3
-30.049
Jurs Wpsa 1
39.9905
Jurs Wpsa 3
13.8631
Num Pi Bonds
0
Tcm Name En
Indian Rorippa
Admet Psa 2 D
57.536
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
1
Es Sum Ss Ch2
8.342
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
2.816
Admet Ext Ppb
-2.15698
Drug Likeness
0.573
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
0
Organic Count
15
Rad Of Gyration
4.84554
Shadow Xyfrac
0.68958
Shadow Xzfrac
0.65446
Shadow Yzfrac
0.68285
Strain Energy
21.62
Es Count Ss Ch2
9
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
231.129
Molecular Sasa
464.773
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.7492
Shadow Ylength
5.4856
Shadow Zlength
4.87971
Admet Bbb Level
2
Isomeric Smiles
CS(=O)(=O)CCCCCCCCCC#N
Molecular Savol
402.192
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.03773
Admet Solubility
-2.505
Canonical Smiles
CS(=O)(=O)CCCCCCCCCC#N
Herb Alias Names
53078-90-3Rorifine10-(Methylsulfonyl)decanenitrile10-methylsulfonyldecanenitrileDecanenitrile, 10-(methylsulfonyl)-DTXSID8020115910-methylsulfonyl decanenitrileDTXCID30123650AKOS040753811
Minimized Energy
87.49
Molecular Weight
231.130
Molecular Volume
208.54
Molecular Weight
231.36 g/mol
Num Macro Chains
0
Molecular Formula
C11H21NO2S
Molecular Formula
C11H21NO2S
Molecular Formula
C11H21NO2S
Num Rotatable Bonds
9
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
9
Molecular Polar Sasa
123.388
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.977
Admet Ext Hepatotoxic
-3.00725
Admet Unknown Alog P98
0
Molecular Surface Area
272.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
66.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.265
Admet Ext Ppb Applicability#Md
9.0883
Fda Maximum Daily Dose (Fdamdd)
0.104
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4577
Admet Ext Ppb Applicability#Mdpvalue
0.995241
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
7.46922
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000101
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.973939
Quantitative Estimate Of Drug Likeness（Qed）
0.573