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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27215
- Core Entity Id
- 33435
- Source Entity Count
- 1
- Preferred Name
- N-butyl allophanate
- Name En
- Pubchem Id
- 5315565
- Smiles Canonical
- CCCCOC(=O)NC(=O)N
- Molecular Formula
- C6H12N2O3
- Molecular Weight
- 160.1730
- Inchikey
- RNXRXBFLIGLDTC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12N2O3/c1-2-3-4-11-6(10)8-5(7)9/h2-4H2,1H3,(H3,7,8,9,10)
- Isomeric Smiles
- CCCCOC(=O)NC(=O)N
- Cas Id
- Ob Score
- Mol Logp
- 0.5914
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5930
- Polar Surface Area
- 81.4200
- Molecular Volume
- 128.2800
- Alogp
- 0.9190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Butyl Allophanate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-butyl allophanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-butyl allophanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-Butyl allophanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
n-butyl allophanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3147-85-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NST73
Role
alias
Source
TCMBank
Preferred
No
Name
RNXRXBFLIGLDTC-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
RNXRXBFLIGLDTC-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
RNXRXBFLIGLDTC-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4451188
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4451188
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4451188
Role
alias
Source
itcmdb_public
Preferred
No
Name
allophanic acid butyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
butyl N-carbamoylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
butyl allophanate
Role
alias
Source
HERB_v2
Preferred
No
Name
butyl allophanate
Role
alias
Source
TCMBank
Preferred
No
Name
butyl allophanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-butyl-allophanate
Role
alias
Source
TCMBank
Preferred
No
Name
党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Asiabell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3147-85-1AC1NST73RNXRXBFLIGLDTC-UHFFFAOYSA-NSCHEMBL4451188allophanic acid butyl esterbutyl N-carbamoylcarbamatebutyl allophanaten-butyl-allophanate党参DANG SHENPilose Asiabell
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036440
Npass
NPC276465
Tcmid
240882788
Sym Map
SMIT14528SMIT18520
Tcm Id
2412
Pub Chem
5315565
Tcmbank
TCMBANKIN017142TCMBANKIN055286
Etcm Ingredient
n-Butyl allophanate
Itcmdb Generated
ITX-INGREDIENT-C0AA33AE63BBITX-INGREDIENT-CC0BED29C720
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
3.05453
Jy
3.37797
Bic
0.86355
Cic
0.36363
Phi
5.10054
Sic
0.89488
Log D
1.006
Sc 0
11
Sc 1
10
Sc 2
11
Type
Other ingredients
Alog P
0.919
Chi 0
8.69023
Chi 1
5.1639
Chi 2
4.2305
In Ch I
InChI=1S/C6H12N2O3/c1-2-3-4-11-6(10)8-5(7)9/h2-4H2,1H3,(H3,7,8,9,10)
Mol Wt
160.173
Pmi X
12.9906
Energy
3.08
Sc 3 C
2
Sc 3 P
9
Smiles
CCCCOC(=O)NC(=O)N
Zagreb
42
Chi 3 C
0.69692
Chi 3 P
2.17425
Chi V 0
6.42341
Chi V 1
3.39682
Chi V 2
1.97872
Kappa 1
11
Kappa 2
6.69421
Kappa 3
7.90123
Mol Log P
0.5914000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
38.205
Chi 3 Ch
0
Dipole X
1.08541
Dipole Y
0.10525
Dipole Z
-0.00013
Iac Mean
1.68511
In Ch Ikey
RNXRXBFLIGLDTC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
党参
Admet Bbb
-1.121
Chi V 3 C
0.10059
Chi V 3 P
0.9563
Es Sum D O
20.546
Es Sum T N
0
E Adj Equ
76.0167
E Adj Mag
98.1075
Hba Count
3
Hbd Count
2
Iac Total
38.7577
Jurs Rasa
0.44926
Jurs Rncg
0.21237
Jurs Rncs
12.1235
Jurs Rpcg
0.49772
Jurs Rpcs
5.16918
Jurs Rpsa
0.55073
Jurs Sasa
337.616
Jurs Tasa
151.678
Jurs Tpsa
185.938
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
47.5718
Shadow Xz
36.5317
Shadow Yz
12.7443
Shadow Nu
3.81901
Tcm Name2
DANG SHEN
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/1028.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.0905
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
4.542
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.89999
Kappa 2 Am
5.66726
Kappa 3 Am
6.78943
Num Hdonors
2
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
0
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
-1.683
Es Sum S Ch3
1.967
Es Sum S Nh2
4.646
Es Sum S Nh3
0
Es Sum Ss Nh
1.779
Es Sum Sss N
0
Jurs Dpsa 1
-251.15
Jurs Dpsa 3
60.2781
Jurs Fnsa 1
0.87194
Jurs Fnsa 2
-1.2834
Jurs Fnsa 3
-0.15379
Jurs Fpsa 1
0.12805
Jurs Fpsa 2
0.0922
Jurs Fpsa 3
0.02475
Jurs Pnsa 1
294.383
Jurs Pnsa 2
-433.297
Jurs Pnsa 3
-51.9219
Jurs Ppsa 1
43.2332
Jurs Ppsa 3
8.35621
Jurs Wnsa 1
99.3886
Jurs Wnsa 2
-146.288
Jurs Wnsa 3
-17.5297
Jurs Wpsa 1
14.5962
Jurs Wpsa 3
2.82119
Num Pi Bonds
0
Tcm Name En
Pilose Asiabell
Admet Psa 2 D
82.881
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.033
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
5
Num H Donors
2
Admet Alog P98
1.114
Admet Ext Ppb
-10.2817
Drug Likeness
0.593
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
2
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.56997
Shadow Xyfrac
0.70591
Shadow Xzfrac
0.82735
Shadow Yzfrac
0.72222
Strain Energy
3.78
Es Count Ss Ch2
3
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
160.085
Molecular Sasa
347.252
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9857
Shadow Ylength
5.18955
Shadow Zlength
3.40027
Admet Bbb Level
3
Isomeric Smiles
CCCCOC(=O)NC(=O)N
Molecular Savol
301.678
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.82291
Admet Solubility
-1.253
Canonical Smiles
CCCCOC(=O)NC(=O)N
Herb Alias Names
butyl allophanateSCHEMBL4451188RNXRXBFLIGLDTC-UHFFFAOYSA-N
Minimized Energy
-0.7
Molecular Weight
160.080
Molecular Volume
128.28
Molecular Weight
160.17 g/mol
Molecule Formula
C6H12N2O3
Num Macro Chains
0
Molecular Formula
C6H12N2O3
Molecular Formula
C6H12N2O3
Molecular Formula
C6H12N2O3
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
143.979
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.341
Admet Ext Hepatotoxic
-5.33805
Admet Unknown Alog P98
0
Molecular Surface Area
185.77
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
5
Molecular Polar Surface Area
81.42
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.414
Admet Ext Ppb Applicability#Md
9.98027
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6709
Admet Ext Ppb Applicability#Mdpvalue
0.909149
Molecular Fractional Polar Surface Area
0.438
Admet Ext Hepatotoxic Applicability#Md
7.38008
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005912
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.980701
Quantitative Estimate Of Drug Likeness（Qed）
0.593