IngredientID 10314

Stachyose

C24H42O21

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Herb: 12Ingredient: 1Reference: 1Target: 11Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10314
Core Entity Id: 14624
Source Entity Count: 1
Preferred Name: Stachyose
Name En
Pubchem Id: 11105942
Smiles Canonical: OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O
Molecular Formula: C24H42O21
Molecular Weight: 180.1560
Inchikey: RFSUNEUAIZKAJO-ZXXMMSQZSA-N
Inchi: InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
Isomeric Smiles: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O
Cas Id: 470-55-3
Ob Score: 3.2514
Mol Logp: -3.2198
Num H Donors: 14
Num H Acceptors: 21
Num Rotatable Bonds: 11
Drug Likeness: 0.0970
Polar Surface Area: 110.3800
Molecular Volume: 136.5100
Alogp: -2.5640

Names

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

Name

Alpha-D-Fructofuranose

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Alpha-D-Fructofuranose

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-d-fructofuranose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-d-fructofuranose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stachyose

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stachyose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Stachyose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stachyose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

alpha-D-fructofuranose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

alpha-D-fructofuranose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

stachyose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

泽泻

Role

TCM_name

Source

TCMBank

Preferred

Name

Alisma orientalis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetra

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxymethyl]tet

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S,4S,5R)-2,5-dimethyloltetrahydrofuran-2,3,4-triol

Role

alias

Source

TCMBank

Preferred

Name

.alpha.-D-Fructofuranose

Role

alias

Source

HERB_v2

Preferred

Name

.alpha.-D-Fructofuranose

Role

alias

Source

itcmdb_public

Preferred

Name

10094-58-3

Role

alias

Source

TCMBank

Preferred

Name

10489-79-9

Role

alias

Source

itcmdb_public

Preferred

Name

10489-79-9

Role

alias

Source

HERB_v2

Preferred

Name

39H3P71QRA

Role

alias

Source

itcmdb_public

Preferred

Name

39H3P71QRA

Role

alias

Source

HERB_v2

Preferred

Name

470-55-3

Role

alias

Source

itcmdb_public

Preferred

Name

470-55-3

Role

alias

Source

HERB_v2

Preferred

Name

470-55-3

Role

alias

Source

TCMBank

Preferred

Name

C01613

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:17164

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:17164

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:17164

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:37720

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:37720

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:37720

Role

alias

Source

itcmdb_public

Preferred

Name

D-Stachyose

Role

alias

Source

itcmdb_public

Preferred

Name

D-Stachyose

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 207-427-3

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 207-427-3

Role

alias

Source

HERB_v2

Preferred

Name

Levulosa

Role

alias

Source

HERB_v2

Preferred

Name

Levulosa

Role

alias

Source

itcmdb_public

Preferred

Name

Lupeose

Role

alias

Source

itcmdb_public

Preferred

Name

Lupeose

Role

alias

Source

HERB_v2

Preferred

Name

Manneotetrose

Role

alias

Source

itcmdb_public

Preferred

Name

Manneotetrose

Role

alias

Source

HERB_v2

Preferred

Name

O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside

Role

alias

Source

itcmdb_public

Preferred

Name

O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside

Role

alias

Source

HERB_v2

Preferred

Name

O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside

Role

alias

Source

TCMBank

Preferred

Name

Stachyose

Role

alias

Source

TCMBank

Preferred

Name

UNII-25VX64653N

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-25VX64653N

Role

alias

Source

HERB_v2

Preferred

Name

UNII-39H3P71QRA

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-39H3P71QRA

Role

alias

Source

HERB_v2

Preferred

Name

a-d-fructofuranose

Role

alias

Source

HERB_v2

Preferred

Name

a-d-fructofuranose

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(12)-beta-D-Fruf

Role

alias

Source

TCMBank

Preferred

Name

beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

levulose

Role

alias

Source

HERB_v2

Preferred

Name

levulose

Role

alias

Source

itcmdb_public

Preferred

Name

stachyose hydrate

Role

alias

Source

HERB_v2

Preferred

Name

stachyose hydrate

Role

alias

Source

itcmdb_public

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.利水消肿药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and swelling-dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Alpha-D-Fructofuranose泽泻Alisma orientalis(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetra(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxymethyl]tet(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol(2S,3S,4S,5R)-2,5-dimethyloltetrahydrofuran-2,3,4-triol.alpha.-D-Fructofuranose10094-58-310489-79-939H3P71QRA470-55-3C01613CHEBI:17164CHEBI:37720D-StachyoseEINECS 207-427-3LevulosaLupeoseManneotetroseO-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranosideUNII-25VX64653NUNII-39H3P71QRAa-d-fructofuranosealpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(12)-beta-D-Frufbeta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosidelevulosestachyose hydrate4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

10094-58-3470-55-3

Herb

HBIN015485HBIN044691

Npass

NPC47552

Tcmid

20239

Tcmsp

MOL000732MOL000834MOL000843

Sym Map

SMIT01627SMIT03270SMIT03353

Tcm Id

790

Pub Chem

1110594224981346439531

Tcmbank

TCMBANKIN038143TCMBANKIN044652

Etcm Ingredient

Stachyosealpha-D-fructofuranose

Itcmdb Generated

ITX-INGREDIENT-8A822677DC84ITX-INGREDIENT-AE5487DD7D78

Attributes

Merged source attributes and domain-specific metadata.

3.25162

2.54077

2.78389

Bic

0.90701

Cic

0.33333

Phi

2.66601

Sic

0.90701

Log D

-2.564

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-2.564-8

Chi 0

9.35337

Chi 1

5.54785

Chi 2

5.02782

In Ch I

InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1

Mol Wt

180.156666.5790000000009

Pmi X

54.1129

Cas Id

470-55-3

Energy

36.03

Sc 3 C

Sc 3 P

Smiles

O([H])C([H])([H])[C@](O[H])(O[C@]([H])(C([H])([H])O[H])[C@@]1([H])O[H])[C@@]1([H])O[H]O([H])[C@]1([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[C@]2([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H] )O[H])O[C@]3([H])O[C@]4([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)C([H])([H])O[H])O2)O[C@]1([H])C([H])([H])O[H]

Zagreb

37 Flag

Chi 3 C

1.32836

Chi 3 P

4.69209

Chi V 0

6.29058

Chi V 1

3.52942

Chi V 2

2.77723

C Count

246

Kappa 1

10.0833

Kappa 2

3.39506

Kappa 3

1.5625

Mol Log P

-3.219799999999999-9.7472

N Count

O Count

216

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

36.36

Chi 3 Ch

Dipole X

0.37318

Dipole Y

-0.02662

Dipole Z

0.77149

Iac Mean

1.5

In Ch Ikey

RFSUNEUAIZKAJO-ZXXMMSQZSA-NUQZIYBXSHAGNOE-XNSRJBNMSA-N

Is Chiral

Ob Score

3.25144940240.18370740.1837071440.184

Suppress

Tcm Name

泽泻

Chi V 3 C

0.5487

Chi V 3 P

1.92851

Es Sum D O

Es Sum T N

E Adj Equ

116.824

E Adj Mag

186.117

Hba Count

Hbd Count

Iac Total

Jurs Rasa

0.27736

Jurs Rncg

0.17453

Jurs Rncs

8.90157

Jurs Rpcg

0.28935

Jurs Rpcs

Jurs Rpsa

0.72263

Jurs Sasa

315.225

Jurs Tasa

87.4325

Jurs Tpsa

227.793

Num Atoms

Num Bonds

Num Rings

Shadow Xy

42.7261

Shadow Xz

32.2976

Shadow Yz

24.6168

Shadow Nu

1.91646

V Adj Equ

93.6032

V Adj Mag

110.039

Mol2 Path

/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/泽泻/structure/alpha-D-fructofuranose.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/泽泻/structure/stachyose.mol2

Chi V 3 Ch

Dipole Mag

0.85742

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

44.679

Es Sum Ss O

4.627

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

9.84503

Kappa 2 Am

3.24957

Kappa 3 Am

1.47812

Num Hdonors

145

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-140.36

Jurs Dpsa 3

95.229

Jurs Fnsa 1

0.72263

Jurs Fnsa 2

-1.62927

Jurs Fnsa 3

-0.27565

Jurs Fpsa 1

0.27736

Jurs Fpsa 2

0.20963

Jurs Fpsa 3

0.02644

Jurs Pnsa 1

227.793

Jurs Pnsa 2

-513.585

Jurs Pnsa 3

-86.8917

Jurs Ppsa 1

87.4325

Jurs Ppsa 3

8.33732

Jurs Wnsa 1

71.806

Jurs Wnsa 2

-161.895

Jurs Wnsa 3

-27.3905

Jurs Wpsa 1

27.5609

Jurs Wpsa 3

2.62813

Num Pi Bonds

Tcm Name En

Alisma orientalis

Level1 Name

4.利水渗湿药(27-27)

Level2 Name

1.利水消肿药(11-11)

Admet Psa 2 D

113.007

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-1.359

Es Sum Ss Nh2

Es Sum Sss Ch

-4.039

Es Sum Sss Nh

Es Sum Ssss C

-2.16

Es Sum Ssss N

Nplus O Count

Num H Donors

145

Admet Alog P98

-2.564

Admet Ext Ppb

-12.2212

Drug Likeness

0.0970.306

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

216

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

1.62077

Shadow Xyfrac

0.65

Shadow Xzfrac

0.67833

Shadow Yzfrac

0.71771

Strain Energy

9.57

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

180.063

Molecular Sasa

313.616

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.55242

Shadow Ylength

6.88122

Shadow Zlength

4.9844

Level1 Name En

dampness-resolving medicinal

Level2 Name En

water-draining and swelling-dispersing medicinal

Admet Bbb Level

Isomeric Smiles

C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)OC([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O

Molecular Savol

272.491

Molecule Weight

180.18666.66

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

216

Num Repeat Units

Admet Ext Cyp2 D6

-4.217

Admet Solubility

2.349

Canonical Smiles

C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)OC(C1C(C(C(O1)(CO)O)O)O)O

Herb Alias Names

10489-79-9.alpha.-D-Fructofuranose39H3P71QRA(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triollevuloseUNII-39H3P71QRACHEBI:37720a-d-fructofuranoseLevulosa

Minimized Energy

26.46

Molecular Weight

180.060666.220

Molecular Volume

136.51404

Molecular Weight

180.156667

Molecule Formula

C24H42O21

Num Macro Chains

Molecular Formula

C24H42O21C6H12O6

Molecular Formula

C24H42O21C6H12O6

Molecular Formula

C24H42O21C6H12O6

Num Rotatable Bonds

112

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1627.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

112

Molecular Polar Sasa

200.19

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

1.178

Admet Ext Hepatotoxic

-9.17119

Admet Unknown Alog P98

Molecular Surface Area

177.47

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

110.38348

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.638

Admet Ext Ppb Applicability#Md

9.91221

Fda Maximum Daily Dose (Fdamdd)

0.0000.001

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.4618

Admet Ext Ppb Applicability#Mdpvalue

0.923554

Molecular Fractional Polar Surface Area

0.621

Admet Ext Hepatotoxic Applicability#Md

6.22623

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.001061

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.999923

Quantitative Estimate Of Drug Likeness（Qed）

0.0970.306