ITCMDBv1
IngredientID 830

Sinalbin

C14H19NO10S2

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Herb: 12Ingredient: 1Target: 3Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
830
Core Entity Id
4116
Source Entity Count
1
Preferred Name
Sinalbin
Name En
Pubchem Id
415565
Smiles Canonical
C1=CC(=CC=C1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O
Molecular Formula
C14H19NO10S2
Molecular Weight
425.4370
Inchikey
WWBNBPSEKLOHJU-UHFFFAOYSA-N
Inchi
InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+/m1/s1
Isomeric Smiles
C1=CC(=CC=C1C/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Cas Id
20196-67-2
Ob Score
3.9719
Mol Logp
-1.3993
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
6
Drug Likeness
0.1360
Polar Surface Area
199.7900
Molecular Volume
296.0000
Alogp
-0.1740

Names

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

Name
Sinalbin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[[2-(4-Hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Sulfanylethylidene]Amino] Hydrogen Sulfate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-hydroxybenzyl glucosinolate; salt with sinapine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxybenzyl glucosinolate; salt with sinapine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxybenzyl glucosinolate; salt with sinapine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sinalbin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sinalbin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sinalbin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sinalbine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sinalbine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sinalbine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[[2-(4-Hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Sulfanylethylidene]Amino] Hydrogen Sulfate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] hydrogen sulfate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[[2-(4-hydroxyphenyl)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] hydrogen sulfate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[[2-(4-hydroxyphenyl)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] hydrogen sulfate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sinalbin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sinalbin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
板蓝根;葶苈子;莱菔子;野欧白芥;白芥子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN LAN GEN;TING LI ZI;LAI FU ZI;BO NIANG HAO;YE OU BAI JIE;BAI JIE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indigowoad Root ;Pepperweed Seed ;Garden Radish Seed ;FIixweed Tansymustard Seed ;CharIock;White Mustard Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl) (1E)-2-(4-hydroxyphenyl)-N-sulfooxy-ethanimidothioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl) (1E)-2-(4-hydroxyphenyl)-N-sulfooxy-ethanimidothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
19253-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
19253-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
20196-67-2
Role
alias
Source
HERB_v2
Preferred
No
Name
20196-67-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxybenzyl glucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxybenzyl glucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxybenzyl-Glucosinolate
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9151
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9151
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 656568
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 656568
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucosinalbin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucosinalbin
Role
alias
Source
HERB_v2
Preferred
No
Name
MZ3RB28MCY
Role
alias
Source
itcmdb_public
Preferred
No
Name
MZ3RB28MCY
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094477
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094477
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinalbin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinalbin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinalbin (4-Hydroxybenzyl-GS)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinalbin (4-Hydroxybenzyl-GS)
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-ethylidene]amino] hydrogen sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
[[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-ethylidene]amino] hydrogen sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
[[2-(4-hydroxyphenyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]ethylidene]amino] hydrogen sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
[[2-(4-hydroxyphenyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]ethylidene]amino] hydrogen sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranose, 1-thio-, 1-(4-hydroxy-N-(sulfooxy)benzeneethanimidate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, 1-thio-, 1-(4-hydroxy-N-(sulfooxy)benzeneethanimidate)
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxybenzyl glucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxybenzyl glucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
sinalbin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

[[2-(4-Hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Sulfanylethylidene]Amino] Hydrogen Sulfate4-hydroxybenzyl glucosinolate; salt with sinapineSinalbine板蓝根;葶苈子;莱菔子;野欧白芥;白芥子BAN LAN GEN;TING LI ZI;LAI FU ZI;BO NIANG HAO;YE OU BAI JIE;BAI JIE ZIIndigowoad Root ;Pepperweed Seed ;Garden Radish Seed ;FIixweed Tansymustard Seed ;CharIock;White Mustard Seed((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl) (1E)-2-(4-hydroxyphenyl)-N-sulfooxy-ethanimidothioate19253-84-020196-67-24-Hydroxybenzyl glucosinolate4-hydroxybenzyl-GlucosinolateCHEBI:9151CID 656568GlucosinalbinMZ3RB28MCYNS00094477Sinalbin (4-Hydroxybenzyl-GS)[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate[[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-ethylidene]amino] hydrogen sulfate[[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-ethylidene]amino] hydrogen sulfate[[2-(4-hydroxyphenyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]ethylidene]amino] hydrogen sulfate[[2-(4-hydroxyphenyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]ethylidene]amino] hydrogen sulfatebeta-D-Glucopyranose, 1-thio-, 1-(4-hydroxy-N-(sulfooxy)benzeneethanimidate)p-Hydroxybenzyl glucosinolate

Cross References

Trusted external identifiers retained for this final record.

Cas
20196-67-2
Herb
HBIN004412HBIN010516HBIN044057HBIN044058
Npass
NPC313032NPC313182
Tcmid
1989323373
Tcmsp
MOL000624
Sym Map
SMIT01723SMIT03179SMIT17715
Tcm Id
1161911620116211162217103171041710517106239077820949
Pub Chem
4155656565689601115
Tcmbank
TCMBANKIN006804TCMBANKIN021348TCMBANKIN040121TCMBANKIN047723TCMBANKIN051511TCMBANKIN058238
Etcm Ingredient
Sinalbinesinalbin
Itcmdb Generated
ITX-INGREDIENT-3A0C734022B6ITX-INGREDIENT-3F982CE9C97EITX-INGREDIENT-5D40DA8EBD0DITX-INGREDIENT-87A89773E9B5ITX-INGREDIENT-FBA2ADB50E8E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.958224.03914
Jx
2.026442.03979
Jy
2.193212.23036
Bic
0.778030.78746
Cic
0.76820.79665
Phi
7.581648.23967
Sic
0.832450.8402
Log D
-0.177-2.725
Sc 0
2728
Sc 1
2829
Sc 2
4041
Type
Other ingredients
Alog P
-0.174-0.477
Chi 0
20.189920.897
Chi 1
12.602413.1024
Chi 2
12.304112.6577
In Ch I
InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+/m1/s1InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1
Mol Wt
425.4370000000001
Pmi X
337.905586.533
Cas Id
20196-67-2
Energy
104.3229.72
Sc 3 C
12
Sc 3 P
4647
Smiles
C1=CC(=CC=C1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(S\C(=N\OS(=O)(=O)O)\C([H])([H])c(c([H])c([H])c(O[H])c2[H])c2[H])[C@]1([H])O[H]
Zagreb
136140
37 Flag
37
Chi 3 C
3.16826
Chi 3 P
9.016469.25303
Chi V 0
15.323316.0832
Chi V 1
10.40579.82927
Chi V 2
7.821748.58816
C Count
15
Kappa 1
23.280624.2711
Kappa 2
10.156310.8578
Kappa 3
7.07757.65052
Mol Log P
-1.3993
N Count
1
O Count
9
P Count
0
Sc 3 Ch
0
S Count
2
Version
v1,v2
Alog P Mr
90.1191.57
Chi 3 Ch
0
Dipole X
-11.9946-25.7229
Dipole Y
15.513823.3509
Dipole Z
2.821732.84887
Iac Mean
1.844581.92722
In Ch Ikey
WWBNBPSEKLOHJU-BXLHIMNRSA-NWWBNBPSEKLOHJU-LPUQOGTASA-N
Is Chiral
0
Ob Score
3.9719063.9719063493.972
Suppress
0
Tcm Name
板蓝根;葶苈子;莱菔子;野欧白芥;白芥子莱菔子
Chi V 3 C
1.264321.48909
Chi V 3 P
5.001745.67649
Es Sum D O
20.95221.559
Es Sum T N
0
E Adj Equ
372.738387.726
E Adj Mag
505.754521.319
Hba Count
3
Hbd Count
5
Iac Total
84.85192.507
Jurs Rasa
0.39480.53827
Jurs Rncg
0.11640.14265
Jurs Rncs
4.829965.21327
Jurs Rpcg
0.67850.72196
Jurs Rpcs
0.3492413.9354
Jurs Rpsa
0.461720.60519
Jurs Sasa
586.512647.008
Jurs Tasa
231.558348.269
Jurs Tpsa
298.739354.954
Num Atoms
2728
Num Bonds
2829
Num Rings
2
Shadow Xy
102.497114.116
Shadow Xz
56.261457.406
Shadow Yz
41.544354.3483
Shadow Nu
2.024962.45924
Tcm Name2
BAN LAN GEN;TING LI ZI;LAI FU ZI;BO NIANG HAO;YE OU BAI JIE;BAI JIE ZILAI FU ZI
V Adj Equ
284.941298.392
V Adj Mag
325.212339.763
Mol2 Path
/TCM_database/2003_3d_all/7728.mol2/TCM_database/2007_3d_all/19909.mol2/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白芥子/Sinapis alba/structure/sinalbin.mol2
Reference
6, 658, 6606, 660, 658
Chi V 3 Ch
0
Dipole Mag
26.402530.1739
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.3173.608
Es Sum S Oh
48.77156.888
Es Sum Ss O
8.3139.326
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.033623.0628
Kappa 2 Am
10.00369.29055
Kappa 3 Am
6.391296.96727
Num Hdonors
6
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.8086.162
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.5790.78
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.0670.23
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-207.74-388.398
Jurs Dpsa 3
163.499172.846
Jurs Fnsa 1
0.660530.8311
Jurs Fnsa 2
-2.62142-3.89201
Jurs Fnsa 3
-0.1971-0.27808
Jurs Fpsa 1
0.168890.33946
Jurs Fpsa 2
0.451590.72381
Jurs Fpsa 3
0.016630.05559
Jurs Pnsa 1
427.374487.455
Jurs Pnsa 2
-1696.08-2282.71
Jurs Pnsa 3
-127.525-163.092
Jurs Ppsa 1
219.63499.0574
Jurs Ppsa 3
35.97359.75398
Jurs Wnsa 1
276.514285.898
Jurs Wnsa 2
-1097.38-1338.84
Jurs Wnsa 3
-82.5098-95.6554
Jurs Wpsa 1
142.10558.0984
Jurs Wpsa 3
23.27525.72083
Num Pi Bonds
0
Tcm Name En
Garden Radish SeedIndigowoad Root ;Pepperweed Seed ;Garden Radish Seed ;FIixweed Tansymustard Seed ;CharIock;White Mustard Seed
Admet Psa 2 D
167.862188.678
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
56
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.016-0.664
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.267-7.124
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1011
Num H Donors
56
Admet Alog P98
-0.296-0.445
Admet Ext Ppb
-11.1773-16.1448
Drug Likeness
0.136
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
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
11
Num Fragments
1
Num Hydrogens
1920
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
3.772293.85685
Shadow Xyfrac
0.598960.6589
Shadow Xzfrac
0.609380.64369
Shadow Yzfrac
0.577630.65679
Strain Energy
21.9428.93
Es Count Ss Ch2
23
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
425.045445.048
Molecular Sasa
588.769605.161
Num Metal Atoms
01
Num Rings9 Plus
0
Shadow Xlength
13.811514.6611
Shadow Ylength
10.610113.7945
Shadow Zlength
5.961626.8206
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC1=CC(=CC=C1CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Molecular Savol
525.03540.529
Molecule Weight
424.47
Num Atom Classes
2425
Num Bridge Bonds
0
Num H Acceptors
1112
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.2342-5.24212
Admet Solubility
-1.808-2.562
Canonical Smiles
C1=CC(=CC=C1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
GlucosinalbinGlucosinalbin-4-Hydroxybenzyl glucosinolateSinalbin19253-84-0MZ3RB28MCY((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl) (1E)-2-(4-hydroxyphenyl)-N-sulfooxy-ethanimidothioate[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioatebeta-D-Glucopyranose, 1-thio-, 1-(4-hydroxy-N-(sulfooxy)benzeneethanimidate).BETA.-D-GLUCOPYRANOSE, 1-THIO-, 1-(4-HYDROXY-N-(SULFOOXY)BENZENEETHANIMIDATE)
Minimized Energy
0.7982.38
Molecular Weight
425.050
Molecular Volume
296347.45
Molecular Weight
0424.47425.4 g/mol425.431
Molecule Formula
C14H19NO10S2
Num Macro Chains
0
Molecular Formula
C14H19NO10S2
Molecular Formula
C14H19NO10S2
Molecular Formula
C14H19NO10S2
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
2728
Num Explicit Bonds
2829
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
78
Molecular Polar Sasa
310.268345.77
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.215-2.32
Admet Ext Hepatotoxic
-3.39945-7.4686
Admet Unknown Alog P98
01
Molecular Surface Area
381.11429.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
56
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
34
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1011
Molecular Polar Surface Area
199.79220.01
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.5120.587
Admet Ext Ppb Applicability#Md
15.113116.1038
Fda Maximum Daily Dose (Fdamdd)
0.0070.014
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
17.320918.2069
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.4640.577
Admet Ext Hepatotoxic Applicability#Md
13.450614.5931
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.136