ITCMDBv1
IngredientID 27040

N-3-methyl-2-butenyl urea

C6H12N2O

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27040
Core Entity Id
33244
Source Entity Count
1
Preferred Name
N-3-methyl-2-butenyl urea
Name En
Pubchem Id
256800
Smiles Canonical
CC(=CCNC(=O)N)C
Molecular Formula
C6H12N2O
Molecular Weight
128.1750
Inchikey
QJSGRDRVYCRQEW-UHFFFAOYSA-N
Inchi
InChI=1S/C6H12N2O/c1-5(2)3-4-8-6(7)9/h3H,4H2,1-2H3,(H3,7,8,9)
Isomeric Smiles
CC(=CCNC(=O)N)C
Cas Id
Ob Score
Mol Logp
0.6209
Num H Donors
2
Num H Acceptors
1
Num Rotatable Bonds
2
Drug Likeness
0.5260
Polar Surface Area
55.1200
Molecular Volume
113.1800
Alogp
0.6290

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
N-3-methyl-2-butenyl urea
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-3-methyl-2-butenyl urea
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-3-methyl-2-butenyl urea
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-3-methyl-2-butenyl urea
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methylbut-2-enylurea
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methylbut-2-enylurea
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006361918
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006361918
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229178
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229178
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-84143
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC84143
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7154659
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7154659
Role
alias
Source
itcmdb_public
Preferred
No
Name
熏倒牛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XUN DAO NIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Heterostemonous Biebersteinia
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-methylbut-2-enylureaAKOS006361918CHEBI:229178NSC-84143NSC84143SCHEMBL7154659熏倒牛XUN DAO NIUHeterostemonous Biebersteinia

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036233
Tcmid
14177
Pub Chem
256800
Tcmbank
TCMBANKIN033305TCMBANKIN056549
Etcm Ingredient
N-3-methyl-2-butenyl urea
Itcmdb Generated
ITX-INGREDIENT-B1354654ADE4ITX-INGREDIENT-5F99183D5CDB

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.6416
Jx
3.1755
Jy
3.34403
Bic
0.7952
Cic
0.52832
Phi
3.5123
Sic
0.83333
Log D
0.629
Sc 0
9
Sc 1
8
Sc 2
9
Alog P
0.629
Chi 0
7.27602
Chi 1
4.12589
Chi 2
3.71859
In Ch I
InChI=1S/C6H12N2O/c1-5(2)3-4-8-6(7)9/h3H,4H2,1-2H3,(H3,7,8,9)
Mol Wt
128.175
Pmi X
13.8195
Energy
1.29
Sc 3 C
2
Sc 3 P
6
Smiles
C([H])([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])N([H])C(=O)N([H])[H]
Zagreb
34
Chi 3 C
0.81649
Chi 3 P
1.56294
Chi V 0
5.77005
Chi V 1
2.79327
Chi V 2
2.02662
Kappa 1
9
Kappa 2
4.8395
Kappa 3
8
Mol Log P
0.6209000000000002
Sc 3 Ch
0
Alog P Mr
37.157
Chi 3 Ch
0
Dipole X
1.25675
Dipole Y
1.47056
Dipole Z
0.00029
Iac Mean
1.50996
In Ch Ikey
QJSGRDRVYCRQEW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
熏倒牛
Admet Bbb
-0.856
Chi V 3 C
0.3476
Chi V 3 P
0.7866
Es Sum D O
10.062
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
1
Hbd Count
2
Iac Total
31.7093
Jurs Rasa
0.56496
Jurs Rncg
0.2847
Jurs Rncs
16.3769
Jurs Rpcg
0.90504
Jurs Rpcs
10.4924
Jurs Rpsa
0.43503
Jurs Sasa
303.102
Jurs Tasa
171.242
Jurs Tpsa
131.86
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
41.1323
Shadow Xz
28.9545
Shadow Yz
14.9418
Shadow Nu
3.08208
Tcm Name2
XUN DAO NIU
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/5516.mol2
Reference
324, 658
Chi V 3 Ch
0
Dipole Mag
1.93442
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
8.01
Kappa 2 Am
3.9464
Kappa 3 Am
7.01
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
1
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
1.893
Es Sum Dss C
0.691
Es Sum S Ch3
3.921
Es Sum S Nh2
4.799
Es Sum S Nh3
0
Es Sum Ss Nh
2.439
Es Sum Sss N
0
Jurs Dpsa 1
-241.755
Jurs Dpsa 3
46.284
Jurs Fnsa 1
0.8988
Jurs Fnsa 2
-0.98813
Jurs Fnsa 3
-0.13945
Jurs Fpsa 1
0.10119
Jurs Fpsa 2
0.03304
Jurs Fpsa 3
0.01325
Jurs Pnsa 1
272.428
Jurs Pnsa 2
-299.503
Jurs Pnsa 3
-42.266
Jurs Ppsa 1
30.6738
Jurs Ppsa 3
4.01796
Jurs Wnsa 1
82.5737
Jurs Wnsa 2
-90.7802
Jurs Wnsa 3
-12.8109
Jurs Wpsa 1
9.2973
Jurs Wpsa 3
1.21785
Num Pi Bonds
0
Tcm Name En
Heterostemonous Biebersteinia
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
0.525
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
0.629
Admet Ext Ppb
-6.86153
Drug Likeness
0.526
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
1
Es Count Dss C
2
Es Count S Ch3
2
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
1
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.59251
Shadow Xyfrac
0.67484
Shadow Xzfrac
0.81236
Shadow Yzfrac
0.75555
Strain Energy
1.79
Es Count Ss Ch2
1
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
128.095
Molecular Sasa
315.971
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.481
Shadow Ylength
5.81536
Shadow Zlength
3.40063
Admet Bbb Level
3
Isomeric Smiles
CC(=CCNC(=O)N)C
Molecular Savol
273.521
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.5397
Admet Solubility
-0.469
Canonical Smiles
CC(=CCNC(=O)N)C
Herb Alias Names
3-methylbut-2-enylureaNSC84143SCHEMBL7154659CHEBI:229178NSC-84143AKOS006361918
Minimized Energy
-0.5
Molecular Weight
128.090
Molecular Volume
113.18
Molecular Weight
128.172
Num Macro Chains
0
Molecular Formula
C6H12N2O
Molecular Formula
C6H12N2O
Molecular Formula
C6H12N2O
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
111.109
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.048
Admet Ext Hepatotoxic
-1.7424
Admet Unknown Alog P98
0
Molecular Surface Area
167.55
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
0.351
Admet Ext Ppb Applicability#Md
9.82627
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1259
Admet Ext Ppb Applicability#Mdpvalue
0.939236
Molecular Fractional Polar Surface Area
0.328
Admet Ext Hepatotoxic Applicability#Md
9.90991
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000226
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.108861
Quantitative Estimate Of Drug Likeness（Qed）
0.526