Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 6Target: 11Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16891
- Core Entity Id
- 21944
- Source Entity Count
- 1
- Preferred Name
- Dialls2
- Name En
- Pubchem Id
- 16590
- Smiles Canonical
- C=CCSSCC=C
- Molecular Formula
- C6H10S2
- Molecular Weight
- 146.2800
- Inchikey
- PFRGXCVKLLPLIP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
- Isomeric Smiles
- C=CCSSCC=C
- Cas Id
- 2179-57-9
- Ob Score
- 49.2830
- Mol Logp
- 2.7398
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3320
- Polar Surface Area
- 50.6000
- Molecular Volume
- 117.6400
- Alogp
- 2.6190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dialls2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dialls2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dialls2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
diAllS2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Diallyldisulfane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Diallyldisulfane
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Diallyldisulfane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenyl disulfide
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenyl disulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenyl disulphide
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenyl disulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2179-57-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2179-57-9
Role
alias
Source
TCMBank
Preferred
No
Name
2179-57-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3'-disulfanediylbis(prop-1-ene)
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-dithiobis(prop-1-ene)
Role
alias
Source
TCMBank
Preferred
No
Name
3-(allyldisulfanyl)-1-propene
Role
alias
Source
TCMBank
Preferred
No
Name
3-(prop-2-en-1-yldisulfanyl)prop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-(prop-2-enyldisulfanyl)-1-propene
Role
alias
Source
TCMBank
Preferred
No
Name
3-Allyldisulfanyl-Propene
Role
alias
Source
TCMBank
Preferred
No
Name
3-allyldisulfanylprop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-prop-2-enyldisulfanylprop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
317691_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
32621_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-Dithia-1,7-octadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-Dithia-1,7-octadiene
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-Dithia-1,7-octadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-01-00-02098 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5HI47O6OA7
Role
alias
Source
TCMBank
Preferred
No
Name
7491AF
Role
alias
Source
TCMBank
Preferred
No
Name
A815665
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L28A0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7EA7
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1CDL1
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-35128
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-005092
Role
alias
Source
TCMBank
Preferred
No
Name
AK307043
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015840490
Role
alias
Source
TCMBank
Preferred
No
Name
AN-20744
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-24581
Role
alias
Source
TCMBank
Preferred
No
Name
API0002303
Role
alias
Source
TCMBank
Preferred
No
Name
Allitin
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl disulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Allyl disulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl disulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allyl disulfide, >=80%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl disulfide, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl disulfide, technical grade, 80%
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl disulphide
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl disulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allyl disulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50318453
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1699241
Role
alias
Source
TCMBank
Preferred
No
Name
C-27435
Role
alias
Source
TCMBank
Preferred
No
Name
C08369
Role
alias
Source
TCMBank
Preferred
No
Name
C6H10S2
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-2179-57-9
Role
alias
Source
TCMBank
Preferred
No
Name
CC-26440
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-214421
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6290
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4488
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL366603
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-05228
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-24085
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J1568
Role
alias
Source
TCMBank
Preferred
No
Name
D0071
Role
alias
Source
TCMBank
Preferred
No
Name
DB-003623
Role
alias
Source
TCMBank
Preferred
No
Name
DIALLYL DISULFIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
DIALLYL DISULFIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DSSTox_CID_15206
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_35206
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_79248
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID9035206
Role
alias
Source
TCMBank
Preferred
No
Name
Di(2-propenyl) disulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Di-2-propenyl disulfide, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
Diallyl disulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Diallyl disulfide, >=98% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Diallyl disulfide, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Diallyl disulphide
Role
alias
Source
TCMBank
Preferred
No
Name
Diallyl disulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diallyl disulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
Disulfide, di-2-propen-1-yl
Role
alias
Source
TCMBank
Preferred
No
Name
Disulfide, di-2-propenyl
Role
alias
Source
TCMBank
Preferred
No
Name
Disulfide, di-2-propenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Disulfide, di-2-propenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 218-548-6
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1114751
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 2028
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2028
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0624594
Role
alias
Source
TCMBank
Preferred
No
Name
Garlicin?
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 595
Role
alias
Source
TCMBank
Preferred
No
Name
I09-0165
Role
alias
Source
TCMBank
Preferred
No
Name
J-014293
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp004430
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000V5X
Role
alias
Source
TCMBank
Preferred
No
Name
KSC491K6R
Role
alias
Source
TCMBank
Preferred
No
Name
LS-16413
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7486690483
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008656
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-665-653
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095294-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095294-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00255533-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_002410
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 29228
Role
alias
Source
TCMBank
Preferred
No
Name
PFRGXCVKLLPLIP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
RTC-040016
Role
alias
Source
TCMBank
Preferred
No
Name
SC-77190
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL93944
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505174
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002379
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002379-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST51038174
Role
alias
Source
TCMBank
Preferred
No
Name
TC-040016
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0072391
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_302178
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5HI47O6OA7
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-609MRV3T0J component PFRGXCVKLLPLIP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
W202800_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01531082
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1531082
Role
alias
Source
TCMBank
Preferred
No
Name
di-Propenyl disulfide
Role
alias
Source
TCMBank
Preferred
No
Name
diAllS2
Role
alias
Source
TCMBank
Preferred
No
Name
diprop-2-enyl disulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Diallyldisulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
diallyl disulfide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
薤白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIE BAI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
Allyl Disulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
洋葱;韭菜;大蒜;茖葱;播娘蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG CONG;BO NIANG HAO;JIU CAI;DA SUAN;GE CONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Onion;FIixweed Tansymustard Seed ;Tuber Onion;Garlic;Longroot Onion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Diallyldisulfane2-Propenyl disulfide2-Propenyl disulphide2179-57-93,3'-disulfanediylbis(prop-1-ene)3,3'-dithiobis(prop-1-ene)3-(allyldisulfanyl)-1-propene3-(prop-2-en-1-yldisulfanyl)prop-1-ene3-(prop-2-enyldisulfanyl)-1-propene3-Allyldisulfanyl-Propene3-allyldisulfanylprop-1-ene3-prop-2-enyldisulfanylprop-1-ene317691_ALDRICH32621_FLUKA4,5-Dithia-1,7-octadiene4-01-00-02098 (Beilstein Handbook Reference)5HI47O6OA77491AFA815665AC1L28A0AC1Q7EA7ACMC-1CDL1AI3-35128AIDS-005092AK307043AKOS015840490AN-20744ANW-24581API0002303AllitinAllyl disulfideAllyl disulfide, >=80%, FGAllyl disulfide, United States Pharmacopeia (USP) Reference StandardAllyl disulfide, technical grade, 80%Allyl disulphideBDBM50318453BRN 1699241C-27435C08369C6H10S2CAS-2179-57-9CC-26440CCG-214421CCRIS 6290CHEBI:4488CHEMBL366603CJ-05228CJ-24085CTK3J1568D0071DB-003623DIALLYL DISULFIDEDSSTox_CID_15206DSSTox_GSID_35206DSSTox_RID_79248DTXSID9035206Di(2-propenyl) disulfideDi-2-propenyl disulfide, 9CIDiallyl disulfide, >=98% (HPLC)Diallyl disulfide, analytical standardDiallyl disulphideDisulfide, di-2-propen-1-ylDisulfide, di-2-propenylEINECS 218-548-6FCH1114751FEMA 2028FEMA No. 2028FT-0624594Garlicin?HSDB 595I09-0165J-014293Jsp004430KS-00000V5XKSC491K6RLS-16413MCULE-7486690483MFCD00008656MolPort-003-665-653NCGC00095294-01NCGC00095294-02NCGC00255533-01NCI60_002410NSC 29228PFRGXCVKLLPLIP-UHFFFAOYSA-NRTC-040016SC-77190SCHEMBL93944SPECTRUM1505174SR-05000002379SR-05000002379-1ST51038174TC-040016TRA0072391Tox21_302178UNII-5HI47O6OA7UNII-609MRV3T0J component PFRGXCVKLLPLIP-UHFFFAOYSA-NW202800_ALDRICHZINC01531082ZINC1531082di-Propenyl disulfidediprop-2-enyl disulfideDiallyldisulfide薤白Allium chinenseXIE BAI5.理气药(22-22)qi-regulating medicinal洋葱;韭菜;大蒜;茖葱;播娘蒿YANG CONG;BO NIANG HAO;JIU CAI;DA SUAN;GE CONGCommon Onion;FIixweed Tansymustard Seed ;Tuber Onion;Garlic;Longroot Onion
Cross References
Trusted external identifiers retained for this final record.
Cas
2179-57-9
Herb
HBIN015247HBIN023556HBIN023558
Npass
NPC184203
Tcmid
34847948
Tcmsp
MOL007627
Sym Map
SMIT09025SMIT14245SMIT23530
Tcm Id
1271915351153521536315364155861558715601156021560315604156051560615607156081560915610156111574215743157441574516206162071806518066180671806818069180701807118072180731807418075180761807719938213782238522386223872238822389223902239122392223932239422395989898999900
Pub Chem
16590
Tcmbank
TCMBANKIN058052TCMBANKIN006925TCMBANKIN055039
Etcm Ingredient
Allyl disulfide
Itcmdb Generated
ITX-INGREDIENT-4EB0FFD93429ITX-INGREDIENT-5B2BD916492BITX-INGREDIENT-7EBCBF0A192EITX-INGREDIENT-A52CB71673EC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2
Jx
2.53134
Jy
2.66219
Bic
0.63092
Cic
1
Phi
7.34155
Sic
0.66666
Log D
2.619
Sc 0
8
Sc 1
7
Sc 2
6
Type
Other ingredients
Alog P
2.619
Chi 0
6.24264
Chi 1
3.91421
Chi 2
2.41421
In Ch I
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
Mol Wt
146.28
Pmi X
5.43998
Cas Id
2179-57-9
Energy
0.06
Sc 3 C
0
Sc 3 P
5
Smiles
C=CCSSCC=C
Zagreb
26
37 Flag
37
Chi 3 C
0
Chi 3 P
1.4571
Chi V 0
6.43261
Chi V 1
4.86504
Chi V 2
3.69867
C Count
6
Kappa 1
8
Kappa 2
7
Kappa 3
7.19999
Mol Log P
2.739800000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
2
Version
v1,v2
Alog P Mr
45.305
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
2e-05
Iac Mean
1.35164
In Ch Ikey
PFRGXCVKLLPLIP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
49.28349.2833249249.283325
Suppress
0
Tcm Name
薤白
Admet Bbb
0.655
Chi V 3 C
0
Chi V 3 P
2.68185
Es Sum D O
0
Es Sum T N
0
E Adj Equ
39.3515
E Adj Mag
43.0196
Hba Count
0
Hbd Count
0
Iac Total
24.3296
Jurs Rasa
1
Jurs Rncg
0.18732
Jurs Rncs
12.759
Jurs Rpcg
0.5
Jurs Rpcs
14.7331
Jurs Rpsa
0
Jurs Sasa
324.871
Jurs Tasa
324.871
Jurs Tpsa
0
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
43.556
Shadow Xz
38.5909
Shadow Yz
12.5878
Shadow Nu
3.58775
Tcm Name2
Allium chinense
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/5.理气药(22-22)/薤白/structure/Allium chinense/diallyl disulfide.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
2e-05
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.18
Kappa 2 Am
7.18
Kappa 3 Am
7.37305
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
7.196
Es Sum Dds N
0
Es Sum Ds Ch
3.807
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-209.422
Jurs Dpsa 3
26.4235
Jurs Fnsa 1
0.82231
Jurs Fnsa 2
-0.44866
Jurs Fnsa 3
-0.07752
Jurs Fpsa 1
0.17768
Jurs Fpsa 2
0.00764
Jurs Fpsa 3
0.00382
Jurs Pnsa 1
267.147
Jurs Pnsa 2
-145.756
Jurs Pnsa 3
-25.1824
Jurs Ppsa 1
57.7248
Jurs Ppsa 3
1.24106
Jurs Wnsa 1
86.7883
Jurs Wnsa 2
-47.352
Jurs Wnsa 3
-8.18105
Jurs Wpsa 1
18.7531
Jurs Wpsa 3
0.40318
Num Pi Bonds
0
Tcm Name En
XIE BAI
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
0
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.052
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.619
Admet Ext Ppb
-3.95484
Drug Likeness
0.332
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
2
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
0
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
3.13424
Shadow Xyfrac
0.70641
Shadow Xzfrac
0.82995
Shadow Yzfrac
0.73245
Strain Energy
0.23
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
146.022
Molecular Sasa
333.614
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9159
Shadow Ylength
4.77381
Shadow Zlength
3.6
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C=CCSSCC=C
Molecular Savol
303.827
Molecule Weight
146.3
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.31173
Admet Solubility
-2.262
Canonical Smiles
C=CCSSCC=C
Herb Alias Names
DIALLYL DISULFIDE2179-57-9Allyl disulfideDiallyldisulfideDiallyl disulphide1,2-DiallyldisulfaneDisulfide, di-2-propenylAllyl disulphide2-Propenyl disulphide4,5-Dithia-1,7-octadiene
Minimized Energy
-0.17
Molecular Weight
146.020
Molecular Volume
117.64
Molecular Weight
146.27
Molecule Formula
C6H10S2
Num Macro Chains
0
Molecular Formula
C6H10S2
Molecular Formula
C6H10S2
Molecular Formula
C6H10S2
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
73.7647
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.596
Admet Ext Hepatotoxic
-3.32487
Admet Unknown Alog P98
0
Molecular Surface Area
171.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
50.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.221
Admet Ext Ppb Applicability#Md
8.86387
Fda Maximum Daily Dose (Fdamdd)
0.055
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.9972
Admet Ext Ppb Applicability#Mdpvalue
0.998244
Molecular Fractional Polar Surface Area
0.294
Admet Ext Hepatotoxic Applicability#Md
8.00985
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.022249
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.883618
Quantitative Estimate Of Drug Likeness（Qed）
0.332