ITCMDBv1
IngredientID 34246

Sweroside

C16H22O9

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Herb: 12Ingredient: 1Reference: 2Target: 11Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34246
Core Entity Id
41261
Source Entity Count
1
Preferred Name
Sweroside
Name En
Pubchem Id
161036
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=C2C(=O)OCC[C@@H]21
Molecular Formula
C16H22O9
Molecular Weight
358.3430
Inchikey
VSJGJMKGNMDJCI-ZASXJUAOSA-N
Inchi
InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1
Isomeric Smiles
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
14215-86-2
Ob Score
4.9550
Mol Logp
-1.5916
Num H Donors
4
Num H Acceptors
9
Num Rotatable Bonds
4
Drug Likeness
0.3460
Polar Surface Area
134.9100
Molecular Volume
269.5900
Alogp
-1.2030

Names

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

Name
1H,3H-Pyrano(3,4-C)Pyran-1-One, 5-Ethenyl-6-(Beta-D-Glucopyranosyloxy)-4,4A,5,6-Tetrahydro-, (4As-(4Aalpha,5Beta,6Alpha))-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1H,3H-Pyrano(3,4-C)Pyran-1-One, 5-Ethenyl-6-(Beta-D-Glucopyranosyloxy)-4,4A,5,6-Tetrahydro-, (4As-(4Aalpha,5Beta,6Alpha))-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-, (4aS-(4aalpha,5beta,6alpha))-;sweroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1h,3h-pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-d-glucopyranosyloxy)-4,4a,5,6-tetrahydro-, (4as-(4aalpha,5beta,6alpha))-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1h,3h-pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-d-glucopyranosyloxy)-4,4a,5,6-tetrahydro-, (4as-(4aalpha,5beta,6alpha))-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sweroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sweroside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sweroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sweroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sweroside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
秦艽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
龙胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera dasystyla
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
麻花秦艽Gentiana straminea
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf gentian root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Rough Gentian
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Sweroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,5R,6S)-5-ethenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[5,4-c]pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,5R,6S)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-4,4a,5,6-tetrahydro-3H-pyrano[5,4-c]pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,5R,6S)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-4,4a,5,6-tetrahydro-3H-pyrano[5,4-c]pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,5R,6S)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-4,4a,5,6-tetrahydro-3H-pyrano[5,4-c]pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,9-trans-9,5-cis-sweroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,9-trans-9,5-cis-sweroside
Role
alias
Source
HERB_v2
Preferred
No
Name
14215-86-2
Role
alias
Source
HERB_v2
Preferred
No
Name
14215-86-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
14215-86-2
Role
alias
Source
TCMBank
Preferred
No
Name
ACon0_001457
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000233
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80907
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80907
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70161955
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70161955
Role
alias
Source
itcmdb_public
Preferred
No
Name
I3YG76417O
Role
alias
Source
HERB_v2
Preferred
No
Name
I3YG76417O
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000813
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD09954487
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD09954487
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sweroside
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-I3YG76417O
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-I3YG76417O
Role
alias
Source
HERB_v2
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
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
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
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
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1H,3H-Pyrano(3,4-C)Pyran-1-One, 5-Ethenyl-6-(Beta-D-Glucopyranosyloxy)-4,4A,5,6-Tetrahydro-, (4As-(4Aalpha,5Beta,6Alpha))-1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-, (4aS-(4aalpha,5beta,6alpha))-;sweroside秦艽金银花龙胆LONG DANLonicera confuseLonicera dasystyla麻花秦艽Gentiana stramineaLargeleaf gentian rootRough Gentian(-)-Sweroside(3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one(4aS,5R,6S)-5-ethenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[5,4-c]pyran-1-one(4aS,5R,6S)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-4,4a,5,6-tetrahydro-3H-pyrano[5,4-c]pyran-1-one(4aS,5R,6S)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-4,4a,5,6-tetrahydro-3H-pyrano[5,4-c]pyran-1-one(4aS,5R,6S)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-4,4a,5,6-tetrahydro-3H-pyrano[5,4-c]pyran-1-one1,9-trans-9,5-cis-sweroside14215-86-2ACon0_001457ACon1_000233CHEBI:80907DTXSID70161955I3YG76417OMEGxp0_000813MFCD09954487UNII-I3YG76417O15.祛风湿药(23-26)2.清热药(64-64)heat-clearing medicinalwind-dampness dispelling medicinal2.祛风湿清热药(5-8)3.清热解毒药(30-30)heat-clearing and detoxicating medicinalwind-dampness dispelling and heat clearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
14215-86-2
Herb
HBIN002554HBIN045174
Npass
NPC162656NPC307699
Tcmid
20487
Tcmsp
MOL000650
Sym Map
SMIT01632SMIT03199
Tcm Id
23985695
Pub Chem
161036
Tcmbank
TCMBANKIN045583TCMBANKIN053044TCMBANKIN053252TCMBANKIN055136TCMBANKIN058035
Etcm Ingredient
Sweroside
Itcmdb Generated
ITX-INGREDIENT-3A002421ED65ITX-INGREDIENT-4213E691BFCFITX-INGREDIENT-693AD8766C42ITX-INGREDIENT-B2A6DAECC668ITX-INGREDIENT-EA4A8B20DBE3ITX-INGREDIENT-F0F895B3477C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.883074.28679
Jx
1.649841.68728
Jy
1.784591.82093
Bic
0.791350.86528
Cic
0.413640.76078
Phi
5.612895.66092
Sic
0.836170.91199
Log D
-1.203-1.408
Sc 0
2526
Sc 1
2728
Sc 2
3942
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
-1.203-1.408
Chi 0
18.137519.0601
Chi 1
11.972812.3187
Chi 2
10.622611.3598
In Ch I
InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1
Mol Wt
358.3430000000001
Pmi X
167.635168.114169.298169.593
Cas Id
14215-86-2
Energy
24.2331.4932.2934.75
Sc 3 C
1013
Sc 3 P
5559
Smiles
C([H])([H])=C([H])[C@@]1([H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])OC([H])=C(C(=O)OC([H])([H])C3([H])[H])[C@@]13[H]C1([H])([H])OC(=O)C(=C([H])O[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]3([H])C([H])=C([H])[H])[C@@]3([H])C1([H])[H]C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)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])OC([H])=C(C(=O)OC([H])([H])C3([H])[H])[C@]3([H])[C@@]2([H])C([H])=C([H])[H])[C@]1([H])O[H][C@]12([H])C(C(=O)OC([H])([H])C1([H])[H])=C([H])O[C@@]([H])(O[C@]([H])(O[C@@]3(C([H])([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])C([H])=C([H])[H]
Zagreb
132140
37 Flag
37
Chi 3 C
1.72132.33143
Chi 3 P
10.5789.85669.85661
Chi V 0
13.43214.3547
Chi V 1
8.087388.087398.45645
Chi V 2
6.255166.94093
C Count
1617
Kappa 1
19.753120.727
Kappa 2
8.163268.34714
Kappa 3
3.80583.83999
Mol Log P
-1.591599999999999
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
81.17885.816
Chi 3 Ch
0
Dipole X
0.277470.535842.29087.37152
Dipole Y
-4.578066.948368.526298.66831
Dipole Z
-0.09217-0.09445-0.12467-0.27959
Iac Mean
1.482751.49848
In Ch Ikey
VSJGJMKGNMDJCI-ZASXJUAOSA-N
Is Chiral
0
Ob Score
4.9554.9552206744.955221
Suppress
0
Tcm Name
秦艽金银花龙胆
Chi V 3 C
0.819491.26138
Chi V 3 P
4.794065.22284
Es Sum D O
11.811.842
Es Sum T N
0
E Adj Equ
357.784385.13
E Adj Mag
490.261536.955
Hba Count
5
Hbd Count
4
Iac Total
70.428874.1375
Jurs Rasa
0.511870.516740.519190.56238
Jurs Rncg
0.117590.11864
Jurs Rncs
5.367455.92386.0255
Jurs Rpcg
0.206380.20836
Jurs Rpcs
1.711061.761381.794461.86203
Jurs Rpsa
0.437610.48080.483250.48812
Jurs Sasa
513.84514.034516.473521.799
Jurs Tasa
263.022266.886293.454
Jurs Tpsa
228.345247.148249.587250.818
Num Atoms
2526
Num Bonds
2728
Num Rings
3
Shadow Xy
84.755590.300390.485291.7489
Shadow Xz
51.245651.321351.3759.1794
Shadow Yz
34.865834.90635.336839.8484
Shadow Nu
2.138882.745942.753752.93661
Tcm Name2
LONG DANLonicera confuseLonicera dasystyla麻花秦艽Gentiana straminea
V Adj Equ
265.211278.585
V Adj Mag
310.764325.212
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/秦艽/麻花秦艽Gentiana straminea/structure/3D/Sweroside.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera confuse/structure/sweroside.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera dasystyla/structure/sweroside.mol2/TCM_database/2003_3d_all/7993.mol2
Reference
2 , 6, 220, 272, 660, 3533, 3926, 4527, 4723, 5501, 5505, 5508, 5534
Chi V 3 Ch
0
Dipole Mag
7.316868.547698.673658.67793
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
38.94339.742
Es Sum Ss O
21.39321.692
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.61619.5877
Kappa 2 Am
7.450357.60222
Kappa 3 Am
3.402193.4185
Num Hdonors
4
Num Chains
78
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
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
3.7483.762
Es Sum Dds N
0
Es Sum Ds Ch
2.8522.856
Es Sum Dss C
-0.057-0.062
Es Sum S Ch3
01.393
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-165.294-167.008-169.135-193.323
Jurs Dpsa 3
100.342108.397108.741108.949
Jurs Fnsa 1
0.660020.662510.664510.68524
Jurs Fnsa 2
-2.18937-2.19762-2.20428-2.29161
Jurs Fnsa 3
-0.16482-0.1798-0.17993-0.18169
Jurs Fpsa 1
0.314750.335480.337480.33997
Jurs Fpsa 2
0.443620.468340.471140.47461
Jurs Fpsa 3
0.027480.030340.030740.03095
Jurs Pnsa 1
340.424340.884341.585357.561
Jurs Pnsa 2
-1129.22-1130.75-1133.07-1195.76
Jurs Pnsa 3
-86.0014-92.4867-92.8615-93.3562
Jurs Ppsa 1
164.238172.45173.416175.59
Jurs Ppsa 3
14.340215.592515.879915.91
Jurs Wnsa 1
174.924175.586176.057186.575
Jurs Wnsa 2
-580.24-582.438-584-623.945
Jurs Wnsa 3
-44.8755-47.5414-47.9605-47.9701
Jurs Wpsa 1
85.699188.645189.10890.6873
Jurs Wpsa 3
7.482698.012038.178298.20152
Num Pi Bonds
0
Tcm Name En
Largeleaf gentian rootLonicera confuseRough Gentian
Level1 Name
15.祛风湿药(23-26)2.清热药(64-64)
Level2 Name
2.祛风湿清热药(5-8)3.清热解毒药(30-30)
Admet Psa 2 D
136.283
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
0.2510.295
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.548-8.48
Es Sum Sss Nh
0
Es Sum Ssss C
-1.5170
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
-1.203-1.408
Admet Ext Ppb
-17.5864-9.5553
Drug Likeness
0.346
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
2
Es Count Dss C
2
Es Count S Ch3
01
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
9
Num Fragments
1
Num Hydrogens
2224
Num Ring Bonds
17
Organic Count
2526
Rad Of Gyration
3.668933.691663.691673.69951
Shadow Xyfrac
0.640830.646760.647040.66944
Shadow Xzfrac
0.625810.70260.704760.73166
Shadow Yzfrac
0.67320.684610.688460.7248
Strain Energy
16.2916.961719.57
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
78
Es Count Sss Nh
0
Es Count Ssss C
01
Es Count Ssss N
0
Molecular Mass
358.126372.142
Molecular Sasa
520.689533.53
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.162514.167514.221814.3415
Shadow Ylength
8.90229.854879.874259.98298
Shadow Zlength
4.883695.144815.157616.64917
Level1 Name En
heat-clearing medicinalwind-dampness dispelling medicinal
Level2 Name En
heat-clearing and detoxicating medicinalwind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
4
Isomeric Smiles
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
454.22464.173
Molecule Weight
358.34358.38
Num Atom Classes
2526
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.61494-1.11833
Admet Solubility
-0.549-0.804
Canonical Smiles
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
Sweroside14215-86-2(-)-SwerosideUNII-I3YG76417OCHEBI:80907I3YG76417OMFCD09954487(3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-oneDTXSID701619551,9-trans-9,5-cis-sweroside
Minimized Energy
15.215.2917.794.66
Molecular Weight
358.130
Molecular Volume
269.59271.65271.99285.37
Molecular Weight
358.34372.367
Molecule Formula
C16H22O9
Num Macro Chains
0
Molecular Formula
C16H22O9
Molecular Formula
C16H22O9C17H24O9
Molecular Formula
C16H22O9
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
2526
Num Explicit Bonds
2728
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
209.62
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.16-1.357
Admet Ext Hepatotoxic
-10.0982-3.21827
Admet Unknown Alog P98
0
Molecular Surface Area
334.28359.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
134.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.3920.402
Admet Ext Ppb Applicability#Md
12.972420.1667
Fda Maximum Daily Dose (Fdamdd)
0.165
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
14.660214.8596
Admet Ext Ppb Applicability#Mdpvalue
00.006161
Molecular Fractional Polar Surface Area
0.3740.403
Admet Ext Hepatotoxic Applicability#Md
10.771211.7226
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000053e-065e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0004870.012506
Quantitative Estimate Of Drug Likeness（Qed）
0.346