Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 12Herb: 12Ingredient: 1Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21548
- Core Entity Id
- 27137
- Source Entity Count
- 1
- Preferred Name
- H-met-h
- Name En
- Pubchem Id
- 6137
- Smiles Canonical
- CSCC[C@@H](N)C(=O)O
- Molecular Formula
- C5H11NO2S
- Molecular Weight
- 149.2150
- Inchikey
- FFEARJCKVFRZRR-BYPYZUCNSA-N
- Inchi
- InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
- Isomeric Smiles
- CSCC[C@@H](C(=O)O)N
- Cas Id
- 26062-47-5
- Ob Score
- 70.8660
- Mol Logp
- 0.1514
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5970
- Polar Surface Area
- 88.6200
- Molecular Volume
- 124.1600
- Alogp
- -2.8340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
H-Met-H
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methionine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
H-Met-H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
H-met-h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
H-met-h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methionine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methionine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methionine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methionine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
h-Met-h
Role
preferred
Source
TCMBank
Preferred
Yes
Name
h-Met-h
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
半夏; 川党参; 党参; 白果; 球花党蔘; 宁夏枸杞子; 素花党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN XIA; CHUAN DANG SHEN; DANG SHEN; BAI GUO; QIU HUA DANG SHEN; NING XIA GOU QI ZI; SU HUA DANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ternate Pinellia; Szechwan Tangshen; Pilose Asiabell; Ginkgo Nut; Subglobose Asiabell; Barbary Wolfberry Fruit; Moderate Asiabell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-4-(methylthio)butanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-4-(methylthio)butyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-4-methylsulfanylbutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-ammonio-4-(methylsulfanyl)butanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S)-2-ammonio-4-(methylsulfanyl)butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-ammonio-4-(methylthio)butanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S)-2-ammonio-4-(methylthio)butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-azaniumyl-4-methylsulfanyl-butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-azaniumyl-4-methylsulfanyl-butanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(35S)Methionine
Role
alias
Source
TCMBank
Preferred
No
Name
(L)-Methionine
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Amino-4-(methylmercapto)butyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Amino-4-(methylthio)butanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Amino-4-(methylthio)butanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Amino-4-(methylthio)butanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-amino-4-(methylthio)butyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-methionine
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-4-(methylthio)butyric acid, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-4-methylthiobutanoic acid (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
24425-78-3
Role
alias
Source
TCMBank
Preferred
No
Name
26062-47-5
Role
alias
Source
TCMBank
Preferred
No
Name
3654-96-4
Role
alias
Source
TCMBank
Preferred
No
Name
3f3d
Role
alias
Source
TCMBank
Preferred
No
Name
3f3d
Role
alias
Source
SymMap_v2
Preferred
No
Name
3tun
Role
alias
Source
TCMBank
Preferred
No
Name
3tun
Role
alias
Source
SymMap_v2
Preferred
No
Name
4eg4
Role
alias
Source
SymMap_v2
Preferred
No
Name
4eg4
Role
alias
Source
TCMBank
Preferred
No
Name
4eg5
Role
alias
Source
SymMap_v2
Preferred
No
Name
4eg5
Role
alias
Source
TCMBank
Preferred
No
Name
4eg6
Role
alias
Source
TCMBank
Preferred
No
Name
4eg6
Role
alias
Source
SymMap_v2
Preferred
No
Name
4eg7
Role
alias
Source
TCMBank
Preferred
No
Name
4eg7
Role
alias
Source
SymMap_v2
Preferred
No
Name
4ega
Role
alias
Source
TCMBank
Preferred
No
Name
4ega
Role
alias
Source
SymMap_v2
Preferred
No
Name
58576-49-1
Role
alias
Source
TCMBank
Preferred
No
Name
63-68-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
63-68-3
Role
alias
Source
HERB_v2
Preferred
No
Name
64319_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A834471
Role
alias
Source
SymMap_v2
Preferred
No
Name
A834471
Role
alias
Source
TCMBank
Preferred
No
Name
Acimethin
Role
alias
Source
TCMBank
Preferred
No
Name
C-11 Met
Role
alias
Source
TCMBank
Preferred
No
Name
C-11 Methionine
Role
alias
Source
TCMBank
Preferred
No
Name
C00073
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5528
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5536
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16643
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:57844
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:57844
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-05251
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-05251
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-24201
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-24201
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cymethion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cymethion
Role
alias
Source
HERB_v2
Preferred
No
Name
D00019
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-562-9
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 4317
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8
Role
alias
Source
TCMBank
Preferred
No
Name
L(-)-Amino-gamma-methylthiobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-(-)-Methionine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-2-Amino-4-(methylthio)butanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-2-Amino-4methylthiobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-Homocysteine, S-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
L-Methionin
Role
alias
Source
TCMBank
Preferred
No
Name
L-Methionine (JP15)
Role
alias
Source
TCMBank
Preferred
No
Name
L-Methionine Z
Role
alias
Source
TCMBank
Preferred
No
Name
L-Methionine Z (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
L-Methionine, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
L-Methionine, labeled with carbon-11
Role
alias
Source
TCMBank
Preferred
No
Name
L-Methionine-35S
Role
alias
Source
TCMBank
Preferred
No
Name
L-Methioninum
Role
alias
Source
TCMBank
Preferred
No
Name
L-alpha-Amino-gamma-methylmercaptobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-alpha-Amino-gamma-methylthiobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-gamma-Methylthio-alpha-aminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-methionine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-methionine zwitterion
Role
alias
Source
TCMBank
Preferred
No
Name
L-methionine zwitterion
Role
alias
Source
SymMap_v2
Preferred
No
Name
Liquimeth
Role
alias
Source
TCMBank
Preferred
No
Name
Liquimeth
Role
alias
Source
HERB_v2
Preferred
No
Name
Liquimeth
Role
alias
Source
itcmdb_public
Preferred
No
Name
M5308_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
M8439_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
M9625_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
Methionine (USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Methionine (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Methionine C 11
Role
alias
Source
TCMBank
Preferred
No
Name
Methionine [USAN:INN]
Role
alias
Source
TCMBank
Preferred
No
Name
Methionine, L- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Methioninum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Metionina [DCIT]
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00160620-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 118113
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 22946
Role
alias
Source
TCMBank
Preferred
No
Name
Neo-methidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neo-methidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Poly-L-methionine
Role
alias
Source
TCMBank
Preferred
No
Name
Polymethionine
Role
alias
Source
TCMBank
Preferred
No
Name
S-Methionine
Role
alias
Source
HERB_v2
Preferred
No
Name
S-Methionine
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Methyl-L-homocysteine
Role
alias
Source
TCMBank
Preferred
No
Name
Soft tissue sarcoma-associated protein (human clone WO2004048938-SEQID-1139)
Role
alias
Source
TCMBank
Preferred
No
Name
Toxin WAR (Bacillus thuringiensis strain PS205C)
Role
alias
Source
TCMBank
Preferred
No
Name
carbon-11 methionine
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Methylthio-alpha-aminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
h-Met-oh
Role
alias
Source
TCMBank
Preferred
No
Name
h-Met-oh
Role
alias
Source
HERB_v2
Preferred
No
Name
h-Met-oh
Role
alias
Source
itcmdb_public
Preferred
No
Name
methionine
Role
alias
Source
itcmdb_public
Preferred
No
Name
methionine
Role
alias
Source
HERB_v2
Preferred
No
Name
nchembio.2007.56-comp4
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio816-comp7
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methionine半夏; 川党参; 党参; 白果; 球花党蔘; 宁夏枸杞子; 素花党参BAN XIA; CHUAN DANG SHEN; DANG SHEN; BAI GUO; QIU HUA DANG SHEN; NING XIA GOU QI ZI; SU HUA DANG SHENTernate Pinellia; Szechwan Tangshen; Pilose Asiabell; Ginkgo Nut; Subglobose Asiabell; Barbary Wolfberry Fruit; Moderate Asiabell(2S)-2-amino-4-(methylthio)butanoic acid(2S)-2-amino-4-(methylthio)butyric acid(2S)-2-amino-4-methylsulfanylbutanoic acid(2S)-2-ammonio-4-(methylsulfanyl)butanoate(2S)-2-ammonio-4-(methylthio)butanoate(2S)-2-azaniumyl-4-methylsulfanyl-butanoate(35S)Methionine(L)-Methionine(S)-2-Amino-4-(methylmercapto)butyric acid(S)-2-Amino-4-(methylthio)butanoic acid(S)-2-amino-4-(methylthio)butyric acid(S)-methionine2-Amino-4-(methylthio)butyric acid, (S)-2-Amino-4-methylthiobutanoic acid (S)-24425-78-326062-47-53654-96-43f3d3tun4eg44eg54eg64eg74ega58576-49-163-68-364319_FLUKAA834471AcimethinC-11 MetC-11 MethionineC00073CCRIS 5528CCRIS 5536CHEBI:16643CHEBI:57844CJ-05251CJ-24201CymethionD00019EINECS 200-562-9HSDB 4317InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8L(-)-Amino-gamma-methylthiobutyric acidL-(-)-MethionineL-2-Amino-4-(methylthio)butanoic acidL-2-Amino-4methylthiobutyric acidL-Homocysteine, S-methyl-L-MethioninL-Methionine (JP15)L-Methionine ZL-Methionine Z (TN)L-Methionine, homopolymerL-Methionine, labeled with carbon-11L-Methionine-35SL-MethioninumL-alpha-Amino-gamma-methylmercaptobutyric acidL-alpha-Amino-gamma-methylthiobutyric acidL-gamma-Methylthio-alpha-aminobutyric acidL-methionineL-methionine zwitterionLiquimethM5308_SIGMAM8439_SIALM9625_SIALMethionine (USP)Methionine (VAN)Methionine C 11Methionine [USAN:INN]Methionine, L- (8CI)Methioninum [INN-Latin]Metionina [DCIT]NCGC00160620-01NSC 118113NSC 22946Neo-methidinPoly-L-methioninePolymethionineS-MethionineS-Methyl-L-homocysteineSoft tissue sarcoma-associated protein (human clone WO2004048938-SEQID-1139)Toxin WAR (Bacillus thuringiensis strain PS205C)carbon-11 methioninegamma-Methylthio-alpha-aminobutyric acidh-Met-ohnchembio.2007.56-comp4nchembio816-comp7
Cross References
Trusted external identifiers retained for this final record.
Cas
26062-47-5
Herb
HBIN029443HBIN034827
Tcmid
13816
Tcmsp
MOL005449
Sym Map
SMIT07204SMIT16474
Pub Chem
613784815876
Tcmbank
TCMBANKIN026017TCMBANKIN030424TCMBANKIN054022
Etcm Ingredient
h-Met-h
Itcmdb Generated
ITX-INGREDIENT-B44F15B336B9ITX-INGREDIENT-D7BB4EB30209
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.16992
Jx
3.07839
Jy
3.28795
Bic
1
Cic
0
Phi
4.7529
Sic
1
Log D
-2.784
Sc 0
9
Sc 1
8
Sc 2
9
Type
Other ingredients
Alog P
-2.834
Chi 0
7.27602
Chi 1
4.18073
Chi 2
3.36352
In Ch I
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Mol Wt
149.215
Pmi X
17.9171
Cas Id
26062-47-5
Energy
3.1
Sc 3 C
2
Sc 3 P
8
Smiles
C([H])([H])([H])SC([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H]CSCCC(C(=O)O)N
Zagreb
34
Chi 3 C
0.56903
Chi 3 P
2.15109
Chi V 0
6.14912
Chi V 1
4.04875
Chi V 2
2.7118
Kappa 1
9
Kappa 2
4.8395
Kappa 3
4.5
Mol Log P
0.1514
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
32.289
Chi 3 Ch
0
Dipole X
1.64746
Dipole Y
0.62793
Dipole Z
0.84196
Iac Mean
1.73875
In Ch Ikey
FFEARJCKVFRZRR-BYPYZUCNSA-N
Is Chiral
0
Ob Score
70.86670.86633970.86633942
Suppress
0
Tcm Name
半夏; 川党参; 党参; 白果; 球花党蔘; 宁夏枸杞子; 素花党参
Admet Bbb
-1.287
Chi V 3 C
0.17055
Chi V 3 P
1.59412
Es Sum D O
10.07
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
1
Hbd Count
1
Iac Total
34.7752
Jurs Rasa
0.53769
Jurs Rncg
0.29436
Jurs Rncs
14.3821
Jurs Rpcg
0.74946
Jurs Rpcs
6.69757
Jurs Rpsa
0.4623
Jurs Sasa
312.282
Jurs Tasa
167.911
Jurs Tpsa
144.371
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
42.632
Shadow Xz
33.5271
Shadow Yz
17.4409
Shadow Nu
2.77554
Tcm Name2
BAN XIA; CHUAN DANG SHEN; DANG SHEN; BAI GUO; QIU HUA DANG SHEN; NING XIA GOU QI ZI; SU HUA DANG SHEN
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/5342.mol2
Reference
2, 658, 660, 5521
Chi V 3 Ch
0
Dipole Mag
1.9538
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
8.274
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.93999
Kappa 2 Am
4.7848
Kappa 3 Am
4.44377
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
0
Es Sum Dss C
-0.913
Es Sum S Ch3
1.925
Es Sum S Nh2
5.189
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-269.29
Jurs Dpsa 3
54.0484
Jurs Fnsa 1
0.93116
Jurs Fnsa 2
-1.04553
Jurs Fnsa 3
-0.1615
Jurs Fpsa 1
0.06883
Jurs Fpsa 2
0.02528
Jurs Fpsa 3
0.01157
Jurs Pnsa 1
290.786
Jurs Pnsa 2
-326.499
Jurs Pnsa 3
-50.433
Jurs Ppsa 1
21.4958
Jurs Ppsa 3
3.61535
Jurs Wnsa 1
90.8074
Jurs Wnsa 2
-101.96
Jurs Wnsa 3
-15.7493
Jurs Wpsa 1
6.71276
Jurs Wpsa 3
1.129
Num Pi Bonds
0
Tcm Name En
Ternate Pinellia; Szechwan Tangshen; Pilose Asiabell; Ginkgo Nut; Subglobose Asiabell; Barbary Wolfberry Fruit; Moderate Asiabell
Admet Psa 2 D
64.656
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
1.365
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.683
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
-0.355
Admet Ext Ppb
-9.82055
Drug Likeness
0.597
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
1
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
3
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.79068
Shadow Xyfrac
0.60546
Shadow Xzfrac
0.74574
Shadow Yzfrac
0.6875
Strain Energy
2.11
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
149.051
Molecular Sasa
318.893
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1706
Shadow Ylength
6.3033
Shadow Zlength
4.02464
Admet Bbb Level
3
Isomeric Smiles
CSCC[C@@H](C(=O)O)N
Molecular Savol
282.247
Molecule Weight
149.24
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.34058
Admet Solubility
0.193
Canonical Smiles
CSCCC(C(=O)O)N
Herb Alias Names
L-methionine63-68-3methionineh-Met-oh(S)-2-Amino-4-(methylthio)butanoic acidCymethionL-(-)-MethionineS-MethionineLiquimethNeo-methidin
Minimized Energy
0.99
Molecular Weight
149.050
Molecular Volume
124.16
Molecular Weight
149.21 g/mol149.211
Num Macro Chains
0
Molecular Formula
C5H11NO2S
Molecular Formula
C5H11NO2S
Molecular Formula
C5H11NO2S
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
4
Molecular Polar Sasa
160.08
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.145
Admet Ext Hepatotoxic
-9.85055
Admet Unknown Alog P98
0
Molecular Surface Area
172.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
88.62
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.501
Admet Ext Ppb Applicability#Md
12.1445
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.127
Admet Ext Ppb Applicability#Mdpvalue
0.067774
Molecular Fractional Polar Surface Area
0.512
Admet Ext Hepatotoxic Applicability#Md
5.90495
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999991
Quantitative Estimate Of Drug Likeness（Qed）
0.597