ITCMDBv1
IngredientID 5975

4-guanidino-1-butanol

C5H13N3O

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5975
Core Entity Id
9825
Source Entity Count
1
Preferred Name
4-guanidino-1-butanol
Name En
Pubchem Id
5317848
Smiles Canonical
C(CCO)CN=C(N)N
Molecular Formula
C5H13N3O
Molecular Weight
131.1790
Inchikey
FULLTSYFDLSFSF-UHFFFAOYSA-N
Inchi
InChI=1S/C5H13N3O/c6-5(7)8-3-1-2-4-9/h9H,1-4H2,(H4,6,7,8)
Isomeric Smiles
C(CCO)CN=C(N)N
Cas Id
17581-95-2
Ob Score
26.2310
Mol Logp
-0.9677
Num H Donors
3
Num H Acceptors
2
Num Rotatable Bonds
4
Drug Likeness
0.2610
Polar Surface Area
82.1300
Molecular Volume
111.1300
Alogp
-0.6790

Names

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

Name
4-Guanidino-1-Butanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Guanidino-1-butanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Guanidino-1-butanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-guanidino-1-butanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-guanidino-1-butanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(4-hydroxybutyl)guanidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-hydroxybutyl)guanidine
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-hydroxybutyl)guanidine
Role
alias
Source
HERB_v2
Preferred
No
Name
17581-95-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
17581-95-2
Role
alias
Source
HERB_v2
Preferred
No
Name
17581-95-2
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxybutyl)guanidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-hydroxybutyl)guanidine
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxybutyl)guanidine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-guanidino-1-butanol
Role
alias
Source
TCMBank
Preferred
No
Name
4-guanidinobutan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSW3X
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006339193
Role
alias
Source
TCMBank
Preferred
No
Name
C17146
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80947
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80947
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80947
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4794818
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4794818
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK0A7295
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID00366577
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID00366577
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70415728
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70415728
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70415728
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guanidine, (4-hydroxybutyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Guanidine, N-(4-hydroxybutyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Guanidine, N-(4-hydroxybutyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
N''-(4-HYDROXYBUTYL)GUANIDINE
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1587580
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1587580
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1587580
Role
alias
Source
itcmdb_public
Preferred
No
Name
益母草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI MU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wormwood-like Motherwort
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-(4-hydroxybutyl)guanidine17581-95-22-(4-hydroxybutyl)guanidine4-guanidinobutan-1-olAC1NSW3XAKOS006339193C17146CHEBI:80947CHEMBL4794818CTK0A7295DTXCID00366577DTXSID70415728Guanidine, (4-hydroxybutyl)-Guanidine, N-(4-hydroxybutyl)-N''-(4-HYDROXYBUTYL)GUANIDINESCHEMBL1587580益母草YI MU CAOWormwood-like Motherwort

Cross References

Trusted external identifiers retained for this final record.

Cas
17581-95-2
Herb
HBIN010403
Npass
NPC263098
Tcmid
9067
Tcmsp
MOL001443
Sym Map
SMIT01181
Pub Chem
5317848
Tcmbank
TCMBANKIN028365TCMBANKIN053355
Etcm Ingredient
4-Guanidino-1-butanol
Itcmdb Generated
ITX-INGREDIENT-95EDFBC098A9ITX-INGREDIENT-5E0E02B3904B

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.6416
Jx
2.70055
Jy
2.86699
Bic
0.83333
Cic
0.52832
Phi
4.90902
Sic
0.83333
Log D
-0.783
Sc 0
9
Sc 1
8
Sc 2
8
Type
Other ingredients
Alog P
-0.679
Chi 0
7.11288
Chi 1
4.27005
Chi 2
3.24318
In Ch I
InChI=1S/C5H13N3O/c6-5(7)8-3-1-2-4-9/h9H,1-4H2,(H4,6,7,8)
Mol Wt
131.179
Pmi X
7.93288
Cas Id
17581-95-2
Energy
1.27
Sc 3 C
1
Sc 3 P
6
Smiles
C(CCO)CN=C(N)N
Zagreb
32
Chi 3 C
0.40824
Chi 3 P
1.63502
Chi V 0
5.35299
Chi V 1
2.95845
Chi V 2
1.77116
Kappa 1
9
Kappa 2
6.125
Kappa 3
8
Mol Log P
-0.9676999999999993
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
35.897
Chi 3 Ch
0
Dipole X
-1.60326
Dipole Y
0.21274
Dipole Z
-0.00019
Iac Mean
1.52896
In Ch Ikey
FULLTSYFDLSFSF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.23126.23131126.23131121
Suppress
0
Tcm Name
益母草
Admet Bbb
-1.681
Chi V 3 C
0.07216
Chi V 3 P
0.90034
Es Sum D O
0
Es Sum T N
0
E Adj Equ
51.9218
E Adj Mag
64
Hba Count
0
Hbd Count
3
Iac Total
33.6373
Jurs Rasa
0.42297
Jurs Rncg
0.30863
Jurs Rncs
16.6006
Jurs Rpcg
0.75622
Jurs Rpcs
7.4886
Jurs Rpsa
0.57702
Jurs Sasa
303.208
Jurs Tasa
128.25
Jurs Tpsa
174.957
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
40.4015
Shadow Xz
31.9629
Shadow Yz
12.8778
Shadow Nu
3.40285
Tcm Name2
YI MU CAO
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/3592.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.61731
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
6.733
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.318
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.22999
Kappa 2 Am
5.36831
Kappa 3 Am
7.22999
Num Hdonors
3
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
-0.007
Es Sum S Ch3
0
Es Sum S Nh2
4.984
Es Sum S Nh3
0
Es Sum Ss Nh
2.63
Es Sum Sss N
0
Jurs Dpsa 1
-160.224
Jurs Dpsa 3
59.7617
Jurs Fnsa 1
0.76421
Jurs Fnsa 2
-0.98132
Jurs Fnsa 3
-0.18698
Jurs Fpsa 1
0.23578
Jurs Fpsa 2
0.04402
Jurs Fpsa 3
0.01012
Jurs Pnsa 1
231.716
Jurs Pnsa 2
-297.543
Jurs Pnsa 3
-56.6909
Jurs Ppsa 1
71.4917
Jurs Ppsa 3
3.07084
Jurs Wnsa 1
70.258
Jurs Wnsa 2
-90.2172
Jurs Wnsa 3
-17.1891
Jurs Wpsa 1
21.6768
Jurs Wpsa 3
0.9311
Num Pi Bonds
0
Tcm Name En
Wormwood-like Motherwort
Admet Psa 2 D
83.253
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
1
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.505
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
4
Num H Donors
4
Admet Alog P98
-0.679
Admet Ext Ppb
-8.98109
Drug Likeness
0.261
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
1
Es Count S Ch3
0
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
13
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.8628
Shadow Xyfrac
0.67374
Shadow Xzfrac
0.81226
Shadow Yzfrac
0.73076
Strain Energy
1.72
Es Count Ss Ch2
4
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
131.106
Molecular Sasa
327.192
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5717
Shadow Ylength
5.18213
Shadow Zlength
3.40058
Admet Bbb Level
3
Isomeric Smiles
C(CCO)CN=C(N)N
Molecular Savol
282.181
Molecule Weight
131.21
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.72886
Admet Solubility
1.238
Canonical Smiles
C(CCO)CN=C(N)N
Herb Alias Names
2-(4-hydroxybutyl)guanidine17581-95-2DTXSID704157281-(4-hydroxybutyl)guanidineSCHEMBL1587580CHEMBL4794818CHEBI:80947DTXCID00366577Guanidine, N-(4-hydroxybutyl)-
Minimized Energy
-0.45
Molecular Weight
131.110
Molecular Volume
111.13
Molecular Weight
131.18
Molecule Formula
C5H13N3O
Num Macro Chains
0
Molecular Formula
C5H13N3O
Molecular Formula
C5H13N3O
Molecular Formula
C5H13N3O
Num Rotatable Bonds
4
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
5
Molecular Polar Sasa
168.672
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.356
Admet Ext Hepatotoxic
-10.9509
Admet Unknown Alog P98
0
Molecular Surface Area
165.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
82.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.515
Admet Ext Ppb Applicability#Md
11.3829
Fda Maximum Daily Dose (Fdamdd)
0.023
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7617
Admet Ext Ppb Applicability#Mdpvalue
0.29805
Molecular Fractional Polar Surface Area
0.495
Admet Ext Hepatotoxic Applicability#Md
8.22228
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.034112
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.817726
Quantitative Estimate Of Drug Likeness（Qed）
0.230