ITCMDBv1
IngredientID 32746

Scg

C10H11NS

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Herb: 11Ingredient: 1Target: 12Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32746
Core Entity Id
39591
Source Entity Count
1
Preferred Name
Scg
Name En
Pubchem Id
161276
Smiles Canonical
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O
Molecular Formula
C10H11NS
Molecular Weight
388.3690
Inchikey
CSKKDSFETGLMSB-NRZPKYKESA-N
Inchi
InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Cas Id
19241-18-0
Ob Score
23.5940
Mol Logp
-1.7765
Num H Donors
4
Num H Acceptors
10
Num Rotatable Bonds
7
Drug Likeness
0.2240
Polar Surface Area
151.9700
Molecular Volume
298.4000
Alogp
-1.7960

Names

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

Name
Scg
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Secologanin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Secologanin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
SCG
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
SCG
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scg
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scg
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scg
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Secologanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Secologanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Secologanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Secologanin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Secologanin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Secologanin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
secologanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
secologanin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
睡菜;集字木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHUI CAI;JI ZI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bogbean;Racemose Adina
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Secologanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Secologanin
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Secologanin
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,5R,6S)-4-(2-ketoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(4S,5R,6S)-4-(2-oxoethyl)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
19351-63-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
19351-63-4
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
50741_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
C01852
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18002
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:18002
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18002
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR01020103
Role
alias
Source
TCMBank
Preferred
No
Name
Loniceroside_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Loniceroside_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Loniceroside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
Role
alias
Source
TCMBank
Preferred
No
Name
NK7B26K93T
Role
alias
Source
HERB_v2
Preferred
No
Name
NK7B26K93T
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 640525
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-640525
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-640525
Role
alias
Source
itcmdb_public
Preferred
No
Name
loniceroside
Role
alias
Source
HERB_v2
Preferred
No
Name
loniceroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (4S,5R,6S)-4-(2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (4S,5R,6S)-5-ethenyl-4-(2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-pyran-3-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

SecologaninSecologanin_Qt睡菜;集字木金银花Lonicera japonicaSHUI CAI;JI ZI MUBogbean;Racemose AdinaLonicera confuse(-)-Secologanin(4S,5R,6S)-4-(2-ketoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylic acid methyl ester(4S,5R,6S)-4-(2-oxoethyl)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylic acid methyl ester19351-63-43-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester50741_FLUKAC01852CHEBI:18002LMPR01020103Loniceroside_qtMETHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATENK7B26K93TNSC 640525NSC-640525lonicerosidemethyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylatemethyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylatemethyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylatemethyl (4S,5R,6S)-4-(2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylatemethyl (4S,5R,6S)-5-ethenyl-4-(2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-pyran-3-carboxylatetert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
19241-18-0
Herb
HBIN043315HBIN043575HBIN043578
Npass
NPC312137
Tcmid
19608
Tcmsp
MOL003018MOL003019
Sym Map
SMIT05162SMIT05163SMIT26736
Tcm Id
1145
Pub Chem
161276
Tcmbank
TCMBANKIN009704TCMBANKIN032799TCMBANKIN053570TCMBANKIN061410
Etcm Ingredient
SCG
Itcmdb Generated
ITX-INGREDIENT-338F64AD3F5CITX-INGREDIENT-8F64C79312B2ITX-INGREDIENT-916A2DE4EBACITX-INGREDIENT-9A3BD9EF7DAE

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.78212
Jx
2.0858
Jy
2.25946
Bic
0.75642
Cic
0.97276
Phi
7.76704
Sic
0.79541
Log D
-1.796
Sc 0
27
Sc 1
28
Sc 2
39
Type
Other ingredients
Alog P
-1.796
Chi 0
20.1375
Chi 1
12.887
Chi 2
10.8886
In Ch I
InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
Mol Wt
388.3690000000001
Pmi X
230.102263.96
Cas Id
19241-18-0
Energy
15.3922.85
Sc 3 C
10
Sc 3 P
54
Smiles
C([H])(=O)C([H])([H])[C@@]1([H])[C@@]([H])(C([H])=C([H])[H])[C@]([H])(O[C@]([H])(O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])OC([H])=C1C(OC([H])([H])[H])=OCOC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O)O[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])[C@](C([H])=C([H])[H])([H])[C@@]([H])(C([H])([H])C([H])=O)C(C(=O)OC([H])([H])[H])=C([H])O2)[C@]1([H])O[H]
Zagreb
134
37 Flag
37
Chi 3 C
1.7213
Chi 3 P
9.92564
Chi V 0
14.7105
Chi V 1
8.35091
Chi V 2
6.22452
C Count
17
Kappa 1
23.2806
Kappa 2
10.6838
Kappa 3
5.1358
Mol Log P
-1.776499999999998
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
88.251
Chi 3 Ch
0
Dipole X
-7.018296.2124
Dipole Y
2.577045.72697
Dipole Z
-0.973340.47771
Iac Mean
1.50094
In Ch Ikey
CSKKDSFETGLMSB-NRZPKYKESA-N
Is Chiral
0
Ob Score
23.59423.5944577123.59445833.33433.33419733.33419718
Suppress
0
Tcm Name
睡菜;集字木金银花
Chi V 3 C
0.81949
Chi V 3 P
4.6676
Es Sum D O
22.96
Es Sum T N
0
E Adj Equ
366.423
E Adj Mag
490.261
Hba Count
6
Hbd Count
4
Iac Total
76.5484
Jurs Rasa
0.518810.54595
Jurs Rncg
0.10923
Jurs Rncs
4.634714.72834
Jurs Rpcg
0.19116
Jurs Rpcs
1.29281.43131
Jurs Rpsa
0.454040.48118
Jurs Sasa
553.983560.954
Jurs Tasa
287.416306.255
Jurs Tpsa
254.699266.567
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
99.15299.4384
Shadow Xz
52.005555.5757
Shadow Yz
40.12141.5835
Shadow Nu
2.342982.62404
Tcm Name2
Lonicera japonicaSHUI CAI;JI ZI MU
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/secologanin.mol2/TCM_database/2003_3d_all/7621.mol2
Reference
6, 4723, 5505
Chi V 3 Ch
0
Dipole Mag
7.539558.46288
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
39
Es Sum Ss O
20.954
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7962
Kappa 2 Am
9.62142
Kappa 3 Am
4.5
Num Hdonors
4
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
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
3.668
Es Sum Dds N
0
Es Sum Ds Ch
3.168
Es Sum Dss C
-0.539
Es Sum S Ch3
1.195
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-79.3509-80.1085
Jurs Dpsa 3
116.001116.37
Jurs Fnsa 1
0.570720.5723
Jurs Fnsa 2
-2.05626-2.06193
Jurs Fnsa 3
-0.171-0.17483
Jurs Fpsa 1
0.427690.42927
Jurs Fpsa 2
0.650210.6526
Jurs Fpsa 3
0.035230.0358
Jurs Pnsa 1
317.046320.153
Jurs Pnsa 2
-1142.27-1153.46
Jurs Pnsa 3
-95.9183-96.8513
Jurs Ppsa 1
236.937240.802
Jurs Ppsa 3
19.519120.0828
Jurs Wnsa 1
175.638179.591
Jurs Wnsa 2
-632.797-647.039
Jurs Wnsa 3
-53.654-53.8058
Jurs Wpsa 1
131.259135.079
Jurs Wpsa 3
10.813211.2655
Num Pi Bonds
0
Tcm Name En
Bogbean;Racemose AdinaLonicera confuse
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
153.583
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
4
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.642
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.769
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
4
Admet Alog P98
-1.796
Admet Ext Ppb
-17.413
Drug Likeness
0.224
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
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
Es Count S Ch3
1
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
10
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
3.01023.48143
Shadow Xyfrac
0.652250.66994
Shadow Xzfrac
0.632160.69118
Shadow Yzfrac
0.618380.73515
Strain Energy
11.7416.66
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
8
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
388.137
Molecular Sasa
567.706
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.051214.3519
Shadow Ylength
10.563410.5919
Shadow Zlength
5.354796.12549
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
496.453
Molecule Weight
226.25388.41
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.493969
Admet Solubility
-0.033
Canonical Smiles
COC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
Secologanin19351-63-4loniceroside(-)-SecologaninNK7B26K93Tmethyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylateCHEBI:18002tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoatemethyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylateNSC-640525
Minimized Energy
3.656.19
Molecular Weight
388.140
Molecular Volume
298.4298.75
Molecular Weight
177.27388.366
Num Macro Chains
0
Molecular Formula
C17H24O10
Molecular Formula
C10H11NSC17H24O10
Molecular Formula
C10H11NSC17H24O10
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
236.459
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.797
Admet Ext Hepatotoxic
-10.941
Admet Unknown Alog P98
0
Molecular Surface Area
382.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
151.97151.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.416
Admet Ext Ppb Applicability#Md
13.0931
Fda Maximum Daily Dose (Fdamdd)
0.150
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.6816
Admet Ext Ppb Applicability#Mdpvalue
0.004060.004061
Molecular Fractional Polar Surface Area
0.396
Admet Ext Hepatotoxic Applicability#Md
11.0351
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000055e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005539
Quantitative Estimate Of Drug Likeness（Qed）
0.224