Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Trial: 4Herb: 12Ingredient: 1Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5507
- Core Entity Id
- 9313
- Source Entity Count
- 1
- Preferred Name
- Tyramine
- Name En
- Pubchem Id
- 5610
- Smiles Canonical
- C1=CC(=CC=C1CCN)O
- Molecular Formula
- C8H11NO
- Molecular Weight
- 137.1820
- Inchikey
- DZGWFCGJZKJUFP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
- Isomeric Smiles
- C1=CC(=CC=C1CCN)O
- Cas Id
- 51-67-2
- Ob Score
- 45.1087
- Mol Logp
- 0.8934
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6360
- Polar Surface Area
- 46.2500
- Molecular Volume
- 114.9000
- Alogp
- 1.0150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tyramine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-(2-aminoethyl)phenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-(2-aminoethyl)phenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tyramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tyramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tyramine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
tyramine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
tyramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
夜花灰毛豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE HUA HUI MAO DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Long Inflorescence Tephrosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ZHI KE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4-hydroxyphenethyl)ammonium
Role
alias
Source
TCMBank
Preferred
No
Name
(4-hydroxyphenethyl)ammonium
Role
alias
Source
SymMap_v2
Preferred
No
Name
.alpha.-(4-Hydroxyphenyl)-.beta.-aminoethane
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-(4-Hydroxyphenyl)ethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-Hydroxyphenyl)ethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-Hydroxyphenyl)ethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-Hydroxyphenyl)ethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-hydroxyphenyl)ethanaminium
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)ethanaminium
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(4-hydroxyphenyl)ethylammonium
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)ethylammonium
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(4-hydroxyphenyl)ethylazanium
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(4-hydroxyphenyl)ethylazanium
Role
alias
Source
TCMBank
Preferred
No
Name
2-(p-Hydroxyphenyl)ethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
3bra
Role
alias
Source
SymMap_v2
Preferred
No
Name
3bra
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-Aminoethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2-Aminoethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2-aminoethyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-13-00-01788 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-.beta.-phenylethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxyphenethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyphenethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxyphenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxyphenethylamine ((tyramine)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxyphenethylamine ((tyramine)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxyphenethylaminium
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxyphenethylaminium
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxyphenylethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
51-67-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
51-67-2
Role
alias
Source
TCMBank
Preferred
No
Name
51-67-2
Role
alias
Source
HERB_v2
Preferred
No
Name
51-67-2 (FREE BASE)
Role
alias
Source
TCMBank
Preferred
No
Name
59880-97-6 (HCL)
Role
alias
Source
TCMBank
Preferred
No
Name
93810_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A828724
Role
alias
Source
SymMap_v2
Preferred
No
Name
A828724
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NRWHX
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NRWHX
Role
alias
Source
SymMap_v2
Preferred
No
Name
AIDS018687
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1362
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50067723
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50067723
Role
alias
Source
SymMap_v2
Preferred
No
Name
BPBio1_001394
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1099914
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002445
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanamine, 4-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Biomol-NT_000075
Role
alias
Source
TCMBank
Preferred
No
Name
C00483
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15760
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:327995
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:327995
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-00085
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-00085
Role
alias
Source
SymMap_v2
Preferred
No
Name
DivK1c_000918
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-115-8
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2132
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000918
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000918
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001693
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004261
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006829
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001665
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002405
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001693
Role
alias
Source
TCMBank
Preferred
No
Name
LS-189905
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-189905
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-T-2879
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_001136
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000079096
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016011-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00063825-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00063825-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00063825-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00063825-08
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000918
Role
alias
Source
TCMBank
Preferred
No
Name
NSC249188
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_294339
Role
alias
Source
TCMBank
Preferred
No
Name
Phenethylamine, p-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 4-(2-aminoethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, p-(2-aminoethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
SGCUT00017
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000059295
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000696
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM210400
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000738
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000693
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001801
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000501
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001213
Role
alias
Source
TCMBank
Preferred
No
Name
Systogene
Role
alias
Source
TCMBank
Preferred
No
Name
T90344_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Tenosin-Wirkstoff
Role
alias
Source
TCMBank
Preferred
No
Name
Tocosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tocosine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tocosine
Role
alias
Source
TCMBank
Preferred
No
Name
Tyramin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tyramin
Role
alias
Source
TCMBank
Preferred
No
Name
Tyramin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tyramine
Role
alias
Source
TCMBank
Preferred
No
Name
Tyrosamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tyrosamine
Role
alias
Source
TCMBank
Preferred
No
Name
Tyrosamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Uteramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uteramine
Role
alias
Source
HERB_v2
Preferred
No
Name
Uteramine
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: Z2R DQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZB000512
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZB000512
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Hydroxyphenylethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
p-(2-Aminoethyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
p-.beta.-Aminoethylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
p-Hydroxy-.beta.-phenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
p-Hydroxyphenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
p-Hydroxyphenylethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
p-Tyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Tyramine
Role
alias
Source
TCMBank
Preferred
No
Name
p-Tyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
to_000085
Role
alias
Source
TCMBank
Preferred
No
Name
tyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
tyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
tyraminium
Role
alias
Source
SymMap_v2
Preferred
No
Name
tyraminium
Role
alias
Source
TCMBank
Preferred
No
Name
tyraminium cation
Role
alias
Source
SymMap_v2
Preferred
No
Name
tyraminium cation
Role
alias
Source
TCMBank
Preferred
No
Name
tyraminium(1+)
Role
alias
Source
SymMap_v2
Preferred
No
Name
tyraminium(1+)
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-(2-aminoethyl)phenol夜花灰毛豆枳壳YE HUA HUI MAO DOULong Inflorescence TephrosiaZHI KE(4-hydroxyphenethyl)ammonium.alpha.-(4-Hydroxyphenyl)-.beta.-aminoethane.beta.-(4-Hydroxyphenyl)ethylamine2-(4-Hydroxyphenyl)ethylamine2-(4-hydroxyphenyl)ethanaminium2-(4-hydroxyphenyl)ethylammonium2-(4-hydroxyphenyl)ethylazanium2-(p-Hydroxyphenyl)ethylamine3bra4-13-00-01788 (Beilstein Handbook Reference)4-Hydroxy-.beta.-phenylethylamine4-Hydroxyphenethylamine4-Hydroxyphenethylamine ((tyramine)4-Hydroxyphenethylaminium4-Hydroxyphenylethylamine51-67-251-67-2 (FREE BASE)59880-97-6 (HCL)93810_FLUKAA828724AC1NRWHXAIDS018687BB_NC-1362BDBM50067723BPBio1_001394BRN 1099914BSPBio_002445Benzeneethanamine, 4-hydroxy-Biomol-NT_000075C00483CHEBI:15760CHEBI:327995CJ-00085DivK1c_000918EINECS 200-115-8HSDB 2132IDI1_000918InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9HKBio1_000918KBio2_001693KBio2_004261KBio2_006829KBio3_001665KBioGR_002405KBioSS_001693LS-189905Lopac-T-2879Lopac0_001136MLS000079096NCGC00016011-01NCGC00063825-04NCGC00063825-05NCGC00063825-07NCGC00063825-08NINDS_000918NSC249188Oprea1_294339Phenethylamine, p-hydroxy-Phenol, 4-(2-aminoethyl)-Phenol, p-(2-aminoethyl)-SGCUT00017SMR000059295SPBio_000696SPECTRUM210400Spectrum2_000738Spectrum3_000693Spectrum4_001801Spectrum5_000501Spectrum_001213SystogeneT90344_ALDRICHTenosin-WirkstoffTocosineTyraminTyrosamineUteramineWLN: Z2R DQZB000512beta-Hydroxyphenylethylaminep-(2-Aminoethyl)phenolp-.beta.-Aminoethylphenolp-Hydroxy-.beta.-phenethylaminep-Hydroxyphenethylaminep-Hydroxyphenylethylaminep-Tyramineto_000085tyraminiumtyraminium cationtyraminium(1+)5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
51-67-2
Hit
C0466
Herb
HBIN009869HBIN047435
Npass
NPC125731NPC125732
Tcmid
22142
Tcmsp
MOL001477
Sym Map
SMIT00462
Tcm Id
241802997972
Pub Chem
5610
Tcmbank
TCMBANKIN032852TCMBANKIN057510TCMBANKIN058252
Drug Bank
DB08841
Etcm Ingredient
tyramine
Itcmdb Generated
ITX-INGREDIENT-2DC075855D81ITX-INGREDIENT-993596197892ITX-INGREDIENT-B4BB010B33FE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52192
Jx
2.65521
Jy
2.70594
Bic
0.68152
Cic
0.8
Phi
2.42411
Sic
0.75917
Log D
0.05
Sc 0
10
Sc 1
10
Sc 2
12
Type
Other ingredients,Metabolic ingredients
Alog P
1.015
Chi 0
7.39734
Chi 1
4.82569
Chi 2
3.91457
In Ch I
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
Mol Wt
137.182
Pmi X
14.203214.3945
Cas Id
51-67-2
Energy
13.2513.53
Sc 3 C
2
Sc 3 P
13
Smiles
C1=CC(=CC=C1CCN)Oc1([H])c(C([H])([H])C([H])([H])N([H])[H])c([H])c([H])c(O[H])c1[H]c1([H])c([H])c(C([H])([H])C([H])([H])N([H])[H])c([H])c([H])c1O[H]
Zagreb
44
37 Flag
37
Chi 3 C
0.49279
Chi 3 P
2.83235
Chi V 0
5.74817
Chi V 1
3.30677
Chi V 2
2.20512
C Count
8
Kappa 1
8.1
Kappa 2
4
Kappa 3
2.65088
Mol Log P
0.8933999999999995
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
40.98
Chi 3 Ch
0
Dipole X
-0.454570.95025
Dipole Y
1.099761.38197
Dipole Z
-0.0001-0.00015
Iac Mean
1.43737
In Ch Ikey
DZGWFCGJZKJUFP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.1086676745.10866845.109
Suppress
0
Tcm Name
夜花灰毛豆枳壳
Admet Bbb
-0.59
Chi V 3 C
0.19238
Chi V 3 P
1.36935
Es Sum D O
0
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
0
Hbd Count
2
Iac Total
30.1849
Jurs Rasa
0.630630.63464
Jurs Rncg
0.38677
Jurs Rncs
20.306420.3893
Jurs Rpcg
1
Jurs Rpcs
6.52127.48731
Jurs Rpsa
0.365350.36936
Jurs Sasa
294.902298.748
Jurs Tasa
185.975189.598
Jurs Tpsa
108.926109.15
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
42.388342.4026
Shadow Xz
29.802329.8189
Shadow Yz
15.789515.9482
Shadow Nu
3.206243.20802
Tcm Name2
YE HUA HUI MAO DOU
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/8714.mol2/TCM_database/5.理气药(22-22)/枳壳/structure/tyramine.mol2
Reference
6, 660, 658
Chi V 3 Ch
0
Dipole Mag
1.453431.45481
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
8.893
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.2494
Kappa 2 Am
3.34387
Kappa 3 Am
2.12386
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.097
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.473
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
0
Es Sum S Nh2
55.336
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-279.927-285.705
Jurs Dpsa 3
43.831643.9987
Jurs Fnsa 1
0.974610.97817
Jurs Fnsa 2
-0.90939-0.91271
Jurs Fnsa 3
-0.14573-0.14683
Jurs Fpsa 1
0.021820.02538
Jurs Fpsa 2
0.001550.00181
Jurs Fpsa 3
0.001550.00181
Jurs Pnsa 1
287.414292.226
Jurs Pnsa 2
-268.178-272.668
Jurs Pnsa 3
-43.2977-43.5336
Jurs Ppsa 1
6.52127.48731
Jurs Ppsa 3
0.465080.53398
Jurs Wnsa 1
84.75987.302
Jurs Wnsa 2
-79.0862-81.459
Jurs Wnsa 3
-12.7686-13.0056
Jurs Wpsa 1
1.948192.20802
Jurs Wpsa 3
0.138940.15747
Num Pi Bonds
0
Tcm Name En
Long Inflorescence Tephrosia ZHI KE
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
47.355
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.532
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
2
Num H Donors
2
Admet Alog P98
1.015
Admet Ext Ppb
-10.5167
Drug Likeness
0.636
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
0
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.753131.75806
Shadow Xyfrac
0.641640.64222
Shadow Xzfrac
0.80404
Shadow Yzfrac
0.767020.77419
Strain Energy
14.214.47
Es Count Ss Ch2
2
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
137.084
Molecular Sasa
321.606
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.901510.9075
Shadow Ylength
6.05446.05862
Shadow Zlength
3.40006
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1CCN)O
Molecular Savol
280.694
Molecule Weight
137.2
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.21535
Admet Solubility
-0.869
Canonical Smiles
C1=CC(=CC=C1CCN)O
Herb Alias Names
tyramine51-67-2p-Tyramine4-HydroxyphenethylamineUteramine2-(4-Hydroxyphenyl)ethylamineTyrosamineTocosineTyramin
Minimized Energy
-0.94-0.95
Molecular Weight
137.080
Molecular Volume
114.9115.24
Molecular Weight
137.179137.18
Molecule Formula
C8H11NO
Num Macro Chains
0
Molecular Formula
C8H11NO
Molecular Formula
C8H11NO
Molecular Formula
C8H11NO
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
104.684
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.569
Admet Ext Hepatotoxic
-4.64911
Admet Unknown Alog P98
0
Molecular Surface Area
156.66
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
2
Molecular Polar Surface Area
46.25
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.325
Admet Ext Ppb Applicability#Md
8.06881
Fda Maximum Daily Dose (Fdamdd)
0.402
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7488
Admet Ext Ppb Applicability#Mdpvalue
0.99998
Molecular Fractional Polar Surface Area
0.295
Admet Ext Hepatotoxic Applicability#Md
7.21675
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005027
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.989334
Quantitative Estimate Of Drug Likeness（Qed）
0.636