ITCMDBv1
IngredientID 2515

Cleomiscosin a

C20H18O8

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Herb: 10Ingredient: 1Target: 12Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2515
Core Entity Id
5983
Source Entity Count
1
Preferred Name
Cleomiscosin a
Name En
Pubchem Id
11200016
Smiles Canonical
COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O
Molecular Formula
C20H18O8
Molecular Weight
386.3560
Inchikey
OCBGWPJNUZMLCA-DOTOQJQBSA-N
Inchi
InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17+/m0/s1
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O
Cas Id
76948-72-6
Ob Score
68.8256
Mol Logp
2.3892
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.6580
Polar Surface Area
103.6800
Molecular Volume
292.5700
Alogp
2.5120

Names

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

Name
(2R,3R)-3-(4-Hydroxy-3-Methoxy-Phenyl)-5-Methoxy-2-Methylol-2,3-Dihydropyrano[5,6-H][1,4]Benzodioxin-9-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cleomiscosin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R)-3-(4-Hydroxy-3-Methoxy-Phenyl)-5-Methoxy-2-Methylol-2,3-Dihydropyrano[5,6-H][1,4]Benzodioxin-9-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-2-methylol-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3r)-3-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-2-methylol-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,3r)-3-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-2-methylol-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8'-Epi-cleomiscosin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8'-epi-cleomiscosin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8'-epi-cleomiscosin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cleomiscosin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cleomiscosin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cleomiscosin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cleomiscosin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cleomiscosin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
阿富汗杜鹃花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
阿富汗杜鹃花;日本七叶树;车桑仔叶;莨菪子;木槿花;台湾芙蓉;日本七叶树;黄花草;南仁五月茶根;乔木马泰木;多蕊白花菜;车桑仔叶;鸦胆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A FU HAN DU JUAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
H.Collett’s Rhododendron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-(1,4)dioxino(2,3-h)chromen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-rel-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-rel-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-(1,4)dioxino(2,3-h)chromen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1482512-83-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
1482512-83-3
Role
alias
Source
HERB_v2
Preferred
No
Name
76948-72-6
Role
alias
Source
HERB_v2
Preferred
No
Name
76948-72-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
8'-Epicleomiscosin A
Role
alias
Source
SymMap_v2
Preferred
No
Name
8'-Epicleomiscosin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
8'-Epicleomiscosin A
Role
alias
Source
HERB_v2
Preferred
No
Name
8'-epi-cleomiscosin A
Role
alias
Source
TCMBank
Preferred
No
Name
848366-79-0
Role
alias
Source
HERB_v2
Preferred
No
Name
848366-79-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-pyrano[2,3-f]-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, (2R,3R)-
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-227003
Role
alias
Source
TCMBank
Preferred
No
Name
C09922
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3740
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3740
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65642
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:65642
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65642
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65642
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL510091
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510091
Role
alias
Source
HERB_v2
Preferred
No
Name
Cleomiscosin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cleomiscosin A
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 346197
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 346197
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134113
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134113
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2727534
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2727534
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-(+/-)-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-(+/-)-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R)-3-(4-Hydroxy-3-Methoxy-Phenyl)-5-Methoxy-2-Methylol-2,3-Dihydropyrano[5,6-H][1,4]Benzodioxin-9-One8'-Epi-cleomiscosin A阿富汗杜鹃花阿富汗杜鹃花;日本七叶树;车桑仔叶;莨菪子;木槿花;台湾芙蓉;日本七叶树;黄花草;南仁五月茶根;乔木马泰木;多蕊白花菜;车桑仔叶;鸦胆子A FU HAN DU JUAN HUAH.Collett’s Rhododendron(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-(1,4)dioxino(2,3-h)chromen-9-one(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one(2R,3R)-rel-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-(1,4)dioxino(2,3-h)chromen-9-one(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one1482512-83-376948-72-68'-Epicleomiscosin A848366-79-09H-pyrano[2,3-f]-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, (2R,3R)-AIDS-227003C09922CHEBI:3740CHEBI:65642CHEMBL510091NSC 346197Q27134113SCHEMBL2727534trans-(+/-)-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one

Cross References

Trusted external identifiers retained for this final record.

Cas
76948-72-6
Herb
HBIN006400HBIN013715HBIN021102
Npass
NPC120426NPC69699
Tcmid
38296869
Tcmsp
MOL000011
Sym Map
SMIT02701SMIT14713
Pub Chem
11200016442510
Tcmbank
TCMBANKIN008835TCMBANKIN011001TCMBANKIN023742TCMBANKIN054254TCMBANKIN061607
Etcm Ingredient
Cleomiscosin A
Itcmdb Generated
ITX-INGREDIENT-1BE754C3E77CITX-INGREDIENT-5D8EE180B09AITX-INGREDIENT-72CCA6F53E9CITX-INGREDIENT-9BC64A9E592C

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.03914
Jx
1.72488
Jy
1.84293
Bic
0.7642
Cic
0.7682
Phi
5.0872
Sic
0.8402
Log D
2.455
Sc 0
28
Sc 1
31
Sc 2
45
Type
Other ingredients
Alog P
2.512
Chi 0
19.8361
Chi 1
13.5496
Chi 2
12.0962
In Ch I
InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17+/m0/s1InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1
Mol Wt
386.3560000000001
Pmi X
234.325235.251
Cas Id
76948-72-6
Energy
47.947.94
Sc 3 C
11
Sc 3 P
64
Smiles
COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)OO1c(c(OC([H])([H])[H])c([H])c(C([H])=C([H])C(=O)O2)c23)c3O[C@]([H])(C([H])([H])O[H])[C@@]1([H])c4c([H])c(OC([H])([H])[H])c(O[H])c([H])c4[H]c1(OC([H])([H])[H])c([H])c([C@@]2([H])Oc(c(OC([H])([H])[H])c([H])c(C([H])=C([H])C(=O)O3)c34)c4O[C@]2([H])C([H])([H])O[H])c([H])c([H])c1O[H]
Zagreb
152
37 Flag
37
Chi 3 C
1.90204
Chi 3 P
10.9276
Chi V 0
15.1698
Chi V 1
8.512928.51293
Chi V 2
6.21847
C Count
20
Kappa 1
21.2404
Kappa 2
9.01333
Kappa 3
4.12597
Mol Log P
2.389200000000002
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
97.446
Chi 3 Ch
0
Dipole X
8.881218.919
Dipole Y
8.541598.5506
Dipole Z
1.055431.05996
Iac Mean
1.49101
In Ch Ikey
OCBGWPJNUZMLCA-DOTOQJQBSA-NOCBGWPJNUZMLCA-NVXWUHKLSA-N
Is Chiral
0
Ob Score
68.82559968.8255990368.826
Suppress
0
Tcm Name
阿富汗杜鹃花阿富汗杜鹃花;日本七叶树;车桑仔叶;莨菪子;木槿花;台湾芙蓉;日本七叶树;黄花草;南仁五月茶根;乔木马泰木;多蕊白花菜;车桑仔叶;鸦胆子鸦胆子
Admet Bbb
-1.017
Chi V 3 C
0.72743
Chi V 3 P
4.570544.57055
Es Sum D O
11.681
Es Sum T N
0
E Adj Equ
431.052
E Adj Mag
584.267
Hba Count
6
Hbd Count
2
Iac Total
68.5866
Jurs Rasa
0.618970.621
Jurs Rncg
0.13942
Jurs Rncs
6.81216.84198
Jurs Rpcg
0.20353
Jurs Rpcs
1.917232.01555
Jurs Rpsa
0.378990.38102
Jurs Sasa
564.629566.67
Jurs Tasa
349.488351.904
Jurs Tpsa
214.766215.14
Num Atoms
28
Num Bonds
31
Num Rings
4
Shadow Xy
105.619105.677
Shadow Xz
47.813448.07
Shadow Yz
35.135735.4371
Shadow Nu
3.849813.87628
Tcm Name2
A FU HAN DU JUAN HUA
V Adj Equ
312.765
V Adj Mag
369.16
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/cleomiscosin A.mol2/TCM_database/2003_3d_all/1514.mol2/TCM_database/2007_3d_all/06870.mol2
Reference
2544658, 900, 1521, 2096, 2529, 2544, 3088
Chi V 3 Ch
0
Dipole Mag
12.367612.4006
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
19.705
Es Sum Ss O
27.951
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.9113
Kappa 2 Am
7.53211
Kappa 3 Am
3.30759
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.392
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.511
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.893
Es Sum Dss C
-0.533
Es Sum S Ch3
2.924
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-73.9562-75.7795
Jurs Dpsa 3
89.419889.446
Jurs Fnsa 1
0.565250.5671
Jurs Fnsa 2
-1.5954-1.60062
Jurs Fnsa 3
-0.12792-0.12882
Jurs Fpsa 1
0.432890.43474
Jurs Fpsa 2
0.617930.62057
Jurs Fpsa 3
0.02960.02988
Jurs Pnsa 1
320.204320.313
Jurs Pnsa 2
-903.754-904.061
Jurs Pnsa 3
-72.4869-72.7325
Jurs Ppsa 1
244.425246.357
Jurs Ppsa 3
16.713516.9329
Jurs Wnsa 1
180.796181.512
Jurs Wnsa 2
-510.285-512.304
Jurs Wnsa 3
-41.0668-41.0761
Jurs Wpsa 1
138.009139.603
Jurs Wpsa 3
9.436939.59538
Num Pi Bonds
0
Tcm Name En
Brucea javanicaH.Collett’s Rhododendron
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
103.582
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
2
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.359
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.504
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
2
Admet Alog P98
2.512
Admet Ext Ppb
-6.94609
Drug Likeness
0.658
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
2
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
8
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
22
Organic Count
28
Rad Of Gyration
4.007334.0202
Shadow Xyfrac
0.58140.58882
Shadow Xzfrac
0.748040.74984
Shadow Yzfrac
0.753690.75615
Strain Energy
41.2442.31
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
386.1
Molecular Sasa
572.627
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.686715.7637
Shadow Ylength
11.440911.524
Shadow Zlength
4.06674.07466
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)OCOC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O
Molecular Savol
507.811
Molecule Weight
386.38
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.67019
Admet Solubility
-4.017
Canonical Smiles
COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O
Herb Alias Names
Cleomiscosin A76948-72-6CHEBI:3740(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-oneNSC 3461971482512-83-3(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-(1,4)dioxino(2,3-h)chromen-9-one(2R,3R)-rel-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-onetrans-(+/-)-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-oneNSC 346197CHEMBL510091SCHEMBL2727534
Minimized Energy
5.636.66
Molecular Weight
386.100
Molecular Volume
292.57296
Molecular Weight
386.35386.352386.4 g/mol
Molecule Formula
C20H18O8
Num Macro Chains
0
Molecular Formula
C20H18O8
Molecular Formula
C20H18O8
Molecular Formula
C20H18O8
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
144.647
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.097
Admet Ext Hepatotoxic
-6.92152
Admet Unknown Alog P98
0
Molecular Surface Area
363.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
103.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.252
Admet Ext Ppb Applicability#Md
14.8243
Fda Maximum Daily Dose (Fdamdd)
0.312
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.9944
Admet Ext Ppb Applicability#Mdpvalue
0.0000022e-06
Molecular Fractional Polar Surface Area
0.285
Admet Ext Hepatotoxic Applicability#Md
11.719
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000493
Quantitative Estimate Of Drug Likeness（Qed）
0.658