IngredientID 37294

Galbacin

C20H20O5

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 13Links: 26

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37294
Core Entity Id: 44658
Source Entity Count: 1
Preferred Name: Galbacin
Name En
Pubchem Id: 11175182
Smiles Canonical: CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C
Molecular Formula: C20H20O5
Molecular Weight: 340.3750
Inchikey: QFUXQRHAJWXPGP-IIBDXVJDSA-N
Inchi: InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3
Isomeric Smiles: CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C
Cas Id: 528-64-3
Ob Score
Mol Logp: 4.2288
Num H Donors: 0
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.8190
Polar Surface Area: 27.6900
Molecular Volume: 265.4800
Alogp: 3.4890

Names

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

Name

(?)-Galbacin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(?)-Zuonin A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+)-Galbacin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-galbacin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-galbacin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(?)-Galbacin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(?)-zuonin a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(?)-zuonin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(?)-zuonin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(−)-Zuonin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

galbacin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

三角马兜铃;日本楠

Role

TCM_name

Source

TCMBank

Preferred

Name

海风藤

Role

TCM_name

Source

TCMBank

Preferred

Name

肉豆蔻

Role

TCM_name

Source

TCMBank

Preferred

Name

HAI FENG TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

SAN JIAO MA DOU LING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Kadsura Pepper

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Myristica fragrans

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Triangular Dutchmanspipe*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Zuonin A

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Zuonin A

Role

alias

Source

HERB_v2

Preferred

Name

1,3-Benzodioxole, 5,5'-(tetrahydro-3,4-dimethyl-2,5-furandiyl)bis-, [2S-(2.alpha.,3.beta.,4.alpha.,5.beta.)]-

Role

alias

Source

itcmdb_public

Preferred

Name

1,3-Benzodioxole, 5,5'-(tetrahydro-3,4-dimethyl-2,5-furandiyl)bis-, [2S-(2.alpha.,3.beta.,4.alpha.,5.beta.)]-

Role

alias

Source

HERB_v2

Preferred

Name

178740-32-4

Role

alias

Source

HERB_v2

Preferred

Name

178740-32-4

Role

alias

Source

itcmdb_public

Preferred

Name

5-[(2R,3R,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

Role

alias

Source

itcmdb_public

Preferred

Name

5-[(2R,3R,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

Role

alias

Source

HERB_v2

Preferred

Name

5-[(2R,3r,4r,5r)-5-benzo[1,3]dioxol-5-yl-3,4-dimethyl-oxolan-2-yl]benzo[1,3]dioxole

Role

alias

Source

itcmdb_public

Preferred

Name

5-[(2R,3r,4r,5r)-5-benzo[1,3]dioxol-5-yl-3,4-dimethyl-oxolan-2-yl]benzo[1,3]dioxole

Role

alias

Source

HERB_v2

Preferred

Name

5-[(2S,3R,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

Role

alias

Source

itcmdb_public

Preferred

Name

5-[(2S,3R,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

Role

alias

Source

HERB_v2

Preferred

Name

5-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

Role

alias

Source

itcmdb_public

Preferred

Name

5-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

Role

alias

Source

HERB_v2

Preferred

Name

61891-31-4

Role

alias

Source

HERB_v2

Preferred

Name

61891-31-4

Role

alias

Source

itcmdb_public

Preferred

Name

84709-25-1

Role

alias

Source

itcmdb_public

Preferred

Name

84709-25-1

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9DJZ

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9DJZ

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040737400

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040737400

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50392850

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50392850

Role

alias

Source

itcmdb_public

Preferred

Name

C10616

Role

alias

Source

itcmdb_public

Preferred

Name

C10616

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:24

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:24

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2151191

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2151191

Role

alias

Source

HERB_v2

Preferred

Name

CS-0119326

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0119326

Role

alias

Source

HERB_v2

Preferred

Name

Compound NP-023852

Role

alias

Source

itcmdb_public

Preferred

Name

Compound NP-023852

Role

alias

Source

HERB_v2

Preferred

Name

DB-219272

Role

alias

Source

HERB_v2

Preferred

Name

DB-219272

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80331985

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80331985

Role

alias

Source

HERB_v2

Preferred

Name

GLXC-02424

Role

alias

Source

itcmdb_public

Preferred

Name

GLXC-02424

Role

alias

Source

HERB_v2

Preferred

Name

HY-N7394A

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N7394A

Role

alias

Source

HERB_v2

Preferred

Name

MS-25190

Role

alias

Source

itcmdb_public

Preferred

Name

MS-25190

Role

alias

Source

HERB_v2

Preferred

Name

NSC34395

Role

alias

Source

itcmdb_public

Preferred

Name

NSC34395

Role

alias

Source

HERB_v2

Preferred

Name

Q27105197

Role

alias

Source

HERB_v2

Preferred

Name

Q27105197

Role

alias

Source

itcmdb_public

Preferred

Name

QFUXQRHAJWXPGP-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

QFUXQRHAJWXPGP-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

d-epigalbacin

Role

alias

Source

HERB_v2

Preferred

Name

d-epigalbacin

Role

alias

Source

itcmdb_public

Preferred

Name

rel-(8r,8'r)-dimethyl-(7s,7'r)-bis(3,4-methylenedioxyphenyl)tetrahydro-furan

Role

alias

Source

HERB_v2

Preferred

Name

rel-(8r,8'r)-dimethyl-(7s,7'r)-bis(3,4-methylenedioxyphenyl)tetrahydro-furan

Role

alias

Source

itcmdb_public

Preferred

Name

14.收涩药(17-17)

Role

level1_name

Source

TCMBank

Preferred

Name

astringent medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.歛肺涩肠(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

lung-intestine astringent medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(?)-Galbacin(?)-Zuonin A(+)-Galbacin(−)-Zuonin A三角马兜铃;日本楠海风藤肉豆蔻HAI FENG TENGSAN JIAO MA DOU LINGKadsura PepperMyristica fragransTriangular Dutchmanspipe*(-)-Zuonin A1,3-Benzodioxole, 5,5'-(tetrahydro-3,4-dimethyl-2,5-furandiyl)bis-, [2S-(2.alpha.,3.beta.,4.alpha.,5.beta.)]-178740-32-45-[(2R,3R,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole5-[(2R,3r,4r,5r)-5-benzo[1,3]dioxol-5-yl-3,4-dimethyl-oxolan-2-yl]benzo[1,3]dioxole5-[(2S,3R,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole5-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole61891-31-484709-25-1AC1L9DJZAKOS040737400BDBM50392850C10616CHEBI:24CHEMBL2151191CS-0119326Compound NP-023852DB-219272DTXSID80331985GLXC-02424HY-N7394AMS-25190NSC34395Q27105197QFUXQRHAJWXPGP-UHFFFAOYSA-Nd-epigalbacinrel-(8r,8'r)-dimethyl-(7s,7'r)-bis(3,4-methylenedioxyphenyl)tetrahydro-furan14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

528-64-3

Hit

C0008

Herb

HBIN027013HBIN027014HBIN027015HBIN027016HBIN049067

Npass

NPC166904NPC271208NPC295998

Tcmid

2301480848085

Tcmsp

MOL009254MOL012111

Sym Map

SMIT10414SMIT12911SMIT15439SMIT18293SMIT19915SMIT19948

Pub Chem

1117518212310041234441442873

Tcmbank

TCMBANKIN000168TCMBANKIN002266TCMBANKIN017008TCMBANKIN033530TCMBANKIN045932TCMBANKIN051939TCMBANKIN060293

Etcm Ingredient

(+)-Galbacingalbacin

Itcmdb Generated

ITX-INGREDIENT-3C1BCC22B5C8ITX-INGREDIENT-46DFE3945792ITX-INGREDIENT-5441E4BDA574ITX-INGREDIENT-68CC81782B8FITX-INGREDIENT-89C8F2993873ITX-INGREDIENT-9078E35B341CITX-INGREDIENT-AF4BB7ACB485ITX-INGREDIENT-C8F0703F3FB4ITX-INGREDIENT-C9066336A614ITX-INGREDIENT-CFF9BB085DF5

Attributes

Merged source attributes and domain-specific metadata.

3.20385

1.388451.40889

1.45281.45947

Bic

0.62462

Cic

1.44

Phi

3.655593.69967

Sic

0.68991

Log D

3.4893.91

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.4893.91

Chi 0

16.9659

Chi 1

12.2035

Chi 2

11.33

In Ch I

InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12+,19-,20-/m0/s1InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m1/s1

Mol Wt

340.3750000000001

Pmi X

101.423133.089136.682

Cas Id

528-64-3

Energy

72.3786.8788.5

Sc 3 C

Sc 3 P

Smiles

CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)CO1[C@]([H])(c2c([H])c([H])c(C([H])([H])OC3([H])[H])c3c2[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])c4c([H])c(C([H])([H])OC5([H])[H])c5c([H])c4[H]c1([H])c([C@]2([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(c3c([H])c(OC([H])([H])O4)c4c([H])c3[H])O2)c([H])c([H])c(OC([H])([H])O5)c15c1([H])c([H])c([C@@]2([H])[C@@](C([H])([H])[H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(c3c([H])c([H])c(OC([H])([H])O4)c4c3[H])O2)c([H])c(OC([H])([H])O5)c15

Zagreb

144

37 Flag

Chi 3 C

1.65706

Chi 3 P

10.5959

Chi V 0

14.228914.8267

Chi V 1

8.650729.24843

Chi V 2

6.920917.73741

C Count

2022

Kappa 1

17.1225

Kappa 2

6.86641

Kappa 3

3.02185

Mol Log P

4.228800000000004

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1v1,v2v2

Alog P Mr

89.59598.305

Chi 3 Ch

Dipole X

-0.06022-0.060990.85499

Dipole Y

-0.03518-0.126420.17333

Dipole Z

-0.00904-0.018010

Iac Mean

1.269781.39214

In Ch Ikey

QFUXQRHAJWXPGP-IIBDXVJDSA-NQFUXQRHAJWXPGP-UHFFFAOYSA-NQFUXQRHAJWXPGP-YLYZPZNOSA-N

Is Chiral

Ob Score

29.09913;60.99861960.9986186160.99861861;29.09912968

Suppress

Tcm Name

三角马兜铃;日本楠海风藤肉豆蔻辛夷

Admet Bbb

0.3480.5

Chi V 3 C

0.949131.12168

Chi V 3 P

5.527966.22561

Es Sum D O

Es Sum T N

E Adj Equ

400.414

E Adj Mag

552.659

Hba Count

Hbd Count

Iac Total

62.219362.6466

Jurs Rasa

0.787360.794010.87667

Jurs Rncg

0.181850.22239

Jurs Rncs

1.675731.948536.10029

Jurs Rpcg

0.17160.18651

Jurs Rpcs

1.892018.537998.66233

Jurs Rpsa

0.123320.205980.21263

Jurs Sasa

520.156526.078531.719

Jurs Tasa

413.01414.217466.146

Jurs Tpsa

107.146111.86165.5734

Num Atoms

Num Bonds

Num Rings

Shadow Xy

94.296994.330996.5301

Shadow Xz

54.048455.119656.6814

Shadow Yz

28.236929.615330.4515

Shadow Nu

3.843443.878444.07816

Tcm Name2

HAI FENG TENGSAN JIAO MA DOU LING

V Adj Equ

278.592

V Adj Mag

339.763

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/辛夷/structure/(-)-galbacin.mol2/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/galbacin.mol2/TCM_database/2003_3d_all/3206.mol2/TCM_database/2007_3d_all/08086.mol2/TCM_database/2007_3d_all/23030.mol2

Reference

25372537, 4439658, 1521

Chi V 3 Ch

Dipole Mag

0.07040.184380.86433

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

17.71728.33

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

15.491415.5652

Kappa 2 Am

5.899385.9422

Kappa 3 Am

2.510642.5329

Num Hdonors

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

12.15413.432

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

5.4617.847

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

4.4854.63

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-155.421-226.46-234.797

Jurs Dpsa 3

52.027365.927367.0835

Jurs Fnsa 1

0.646140.717680.72315

Jurs Fnsa 2

-1.0808-1.44027-1.45126

Jurs Fnsa 3

-0.0717-0.08733-0.08887

Jurs Fpsa 1

0.276840.282310.35385

Jurs Fpsa 2

0.163670.255840.2609

Jurs Fpsa 3

0.026140.038650.03941

Jurs Pnsa 1

343.57373.308380.438

Jurs Pnsa 2

-574.68-749.164-763.472

Jurs Pnsa 3

-38.1237-45.4241-46.7501

Jurs Ppsa 1

145.64146.848188.149

Jurs Ppsa 3

13.903720.333420.5032

Jurs Wnsa 1

182.683194.178200.14

Jurs Wnsa 2

-305.569-389.682-401.646

Jurs Wnsa 3

-20.2711-23.6276-24.5942

Jurs Wpsa 1

100.04276.383876.6182

Jurs Wpsa 3

10.664910.69697.39284

Num Pi Bonds

Tcm Name En

Flos MagnoliaeKadsura PepperMyristica fragransTriangular Dutchmanspipe*

Level1 Name

1.解表药(28-28)14.收涩药(17-17)

Level2 Name

1.发散风寒药(16-16)2.歛肺涩肠(8-8)

Admet Psa 2 D

26.7944.65

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

0.5752.946

Es Sum Ss Nh2

Es Sum Sss Ch

0.8251.259

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.4893.91

Admet Ext Ppb

2.368352.92655

Drug Likeness

0.819

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

Num Fragments

Num Hydrogens

2024

Num Ring Bonds

Organic Count

Rad Of Gyration

4.39444.472974.57706

Shadow Xyfrac

0.614320.619770.62843

Shadow Xzfrac

0.739030.746380.74812

Shadow Yzfrac

0.748020.751450.76744

Strain Energy

30.2744.4446.17

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

336.173340.131

Molecular Sasa

525.73541.91

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

16.827716.841717.5983

Shadow Ylength

8.526399.117399.25558

Shadow Zlength

4.315254.342394.37829

Level1 Name En

astringent medicinalexterior-releasing medicinal

Level2 Name En

lung-intestine astringent medicinalwind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)CC[C@@H]1[C@@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)CC[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C

Molecular Savol

460.664471.876

Molecule Weight

340.4

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

1.498553.26621

Admet Solubility

-5.267-5.635

Canonical Smiles

CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C

Herb Alias Names

178740-32-45-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxoleNSC34395rel-(8r,8'r)-dimethyl-(7s,7'r)-bis(3,4-methylenedioxyphenyl)tetrahydro-furanCompound NP-023852QFUXQRHAJWXPGP-UHFFFAOYSA-N1,3-Benzodioxole, 5,5'-(tetrahydro-3,4-dimethyl-2,5-furandiyl)bis-, [2S-(2.alpha.,3.beta.,4.alpha.,5.beta.)]-NSC-34395AKOS040737400

Minimized Energy

42.142.3342.43

Molecular Weight

340.130

Molecular Volume

265.48271.31288.46

Molecular Weight

336.424340.37340.4 g/mol

Num Macro Chains

Molecular Formula

C20H20O5

Molecular Formula

C20H20O5C22H24O3

Molecular Formula

C20H20O5

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

34.743546.8049

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.943-5.703

Admet Ext Hepatotoxic

-4.350010.320978

Admet Unknown Alog P98

Molecular Surface Area

316.43329.59

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

27.6946.15

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.0640.089

Admet Ext Ppb Applicability#Md

8.780579.65249

Fda Maximum Daily Dose (Fdamdd)

0.0480.168

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.413214.1356

Admet Ext Ppb Applicability#Mdpvalue

0.9633250.998821

Molecular Fractional Polar Surface Area

0.0840.145

Admet Ext Hepatotoxic Applicability#Md

11.16058.79728

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0000190.0011841.9e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0036740.560213

Quantitative Estimate Of Drug Likeness（Qed）

0.819