Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10598
- Core Entity Id
- 14943
- Source Entity Count
- 1
- Preferred Name
- Aminozide
- Name En
- Pubchem Id
- 15331
- Smiles Canonical
- CN(C)NC(=O)CCC(=O)O
- Molecular Formula
- C6H12N2O3
- Molecular Weight
- 160.1730
- Inchikey
- NOQGZXFMHARMLW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
- Isomeric Smiles
- CN(C)NC(=O)CCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5560
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5410
- Polar Surface Area
- 69.6400
- Molecular Volume
- 134.1100
- Alogp
- -1.0670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aminozide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aminozide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aminozide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aminozide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aminozide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2,2-Dimethylhydrazide)butanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1596-84-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1596-84-5
Role
alias
Source
TCMBank
Preferred
No
Name
1596-84-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1861-26-3
Role
alias
Source
TCMBank
Preferred
No
Name
2,2-Dimethylhydrazid kyseliny jantarove
Role
alias
Source
TCMBank
Preferred
No
Name
2,2-Dimethylhydrazid kyseliny jantarove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
26949-EP2305658A1
Role
alias
Source
TCMBank
Preferred
No
Name
26949-EP2314583A1
Role
alias
Source
TCMBank
Preferred
No
Name
26949-EP2371823A1
Role
alias
Source
TCMBank
Preferred
No
Name
3-(N',N'-dimethylhydrazinecarbonyl)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-[N-(dimethylamino)carbamoyl]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,2-Dimethylhydrazino)-4-oxobutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2272516A2
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2274983A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2275420A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2275425A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2277879A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2289892A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2292612A2
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2292613A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2292615A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2295550A2
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2298760A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2301934A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2305260A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2305686A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2308865A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2308875A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2308882A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2316836A1
Role
alias
Source
TCMBank
Preferred
No
Name
6853-EP2371808A1
Role
alias
Source
TCMBank
Preferred
No
Name
74913-15-8
Role
alias
Source
TCMBank
Preferred
No
Name
AB0018582
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L25O2
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-50727
Role
alias
Source
TCMBank
Preferred
No
Name
AK310838
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005208038
Role
alias
Source
TCMBank
Preferred
No
Name
ALAR
Role
alias
Source
TCMBank
Preferred
No
Name
ALAR
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALAR
Role
alias
Source
HERB_v2
Preferred
No
Name
AN-49511
Role
alias
Source
TCMBank
Preferred
No
Name
Alar 85
Role
alias
Source
TCMBank
Preferred
No
Name
Aminozid
Role
alias
Source
TCMBank
Preferred
No
Name
Aminozide
Role
alias
Source
TCMBank
Preferred
No
Name
B 995
Role
alias
Source
TCMBank
Preferred
No
Name
B-Nine
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50395076
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1863230
Role
alias
Source
TCMBank
Preferred
No
Name
Bernsteinsaeure-2,2-dimethylhydrazid
Role
alias
Source
TCMBank
Preferred
No
Name
Bernsteinsaeure-2,2-dimethylhydrazid [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Butanedioic acid mono(2,2-dimethylhydrazide)
Role
alias
Source
TCMBank
Preferred
No
Name
C10996
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-1596-84-5
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-55990
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 191
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4312
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2164243
Role
alias
Source
TCMBank
Preferred
No
Name
CS-1288
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 808
Role
alias
Source
TCMBank
Preferred
No
Name
D0B2WZ
Role
alias
Source
TCMBank
Preferred
No
Name
D4015
Role
alias
Source
TCMBank
Preferred
No
Name
DAMINOZIDE (DIMETHYLAMINOSUCCINAMIC ACID)
Role
alias
Source
TCMBank
Preferred
No
Name
DMASA
Role
alias
Source
TCMBank
Preferred
No
Name
DMASA
Role
alias
Source
itcmdb_public
Preferred
No
Name
DMASA
Role
alias
Source
HERB_v2
Preferred
No
Name
DSSTox_CID_370
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_20370
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_75546
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID9020370
Role
alias
Source
TCMBank
Preferred
No
Name
DYaK
Role
alias
Source
TCMBank
Preferred
No
Name
Daminozide
Role
alias
Source
TCMBank
Preferred
No
Name
Daminozide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daminozide
Role
alias
Source
HERB_v2
Preferred
No
Name
Daminozide (B9)
Role
alias
Source
TCMBank
Preferred
No
Name
Daminozide [ANSI:BSI:ISO]
Role
alias
Source
TCMBank
Preferred
No
Name
Daminozide, PESTANAL(R), analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Dazide
Role
alias
Source
TCMBank
Preferred
No
Name
Dimas
Role
alias
Source
TCMBank
Preferred
No
Name
Dimas
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimas
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylaminosuccinamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 216-485-9
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 035101
Role
alias
Source
TCMBank
Preferred
No
Name
F6KF33M5UB
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0629276
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL7025
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 1769
Role
alias
Source
TCMBank
Preferred
No
Name
HY-13643
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp003172
Role
alias
Source
TCMBank
Preferred
No
Name
K-5005
Role
alias
Source
TCMBank
Preferred
No
Name
Kylar
Role
alias
Source
TCMBank
Preferred
No
Name
Kylar
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kylar
Role
alias
Source
HERB_v2
Preferred
No
Name
LS-908
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-6532969482
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002787
Role
alias
Source
TCMBank
Preferred
No
Name
MLS006012018
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-002-927-289
Role
alias
Source
TCMBank
Preferred
No
Name
N-(Dimethylamino)succinamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
N-(Dimethylamino)succinamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(Dimethylamino)succinamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Dimethylamino-beta-carbamylpropionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
N-Dimethylamino-succinamidsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
N-Dimethylamino-succinamidsaeure [German]
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091281-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091281-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091281-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091281-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091281-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091281-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00254822-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259748-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C03827
Role
alias
Source
TCMBank
Preferred
No
Name
NINE
Role
alias
Source
TCMBank
Preferred
No
Name
NOQGZXFMHARMLW-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
S346
Role
alias
Source
TCMBank
Preferred
No
Name
SADH
Role
alias
Source
TCMBank
Preferred
No
Name
SADH
Role
alias
Source
itcmdb_public
Preferred
No
Name
SADH
Role
alias
Source
HERB_v2
Preferred
No
Name
SBB057747
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL50347
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000777919
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000644985-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST50308567
Role
alias
Source
TCMBank
Preferred
No
Name
Succinic 1,1-dimethyl hydrazide
Role
alias
Source
TCMBank
Preferred
No
Name
Succinic Acid, N,N-dimethylhydrazide
Role
alias
Source
TCMBank
Preferred
No
Name
Succinic N',N'-dimethylhydrazide
Role
alias
Source
TCMBank
Preferred
No
Name
Succinic acid 2,2-dimethylhydrazide
Role
alias
Source
HERB_v2
Preferred
No
Name
Succinic acid 2,2-dimethylhydrazide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Succinic acid, mono(2,2-dimethylhydrazide)
Role
alias
Source
TCMBank
Preferred
No
Name
Succinic acid, mono-2,2-dimethylhydrazine
Role
alias
Source
TCMBank
Preferred
No
Name
Succinic acid-2,2-dimethylhydrazide
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202199
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_300919
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-F6KF33M5UB
Role
alias
Source
TCMBank
Preferred
No
Name
W-107985
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1532111
Role
alias
Source
TCMBank
Preferred
No
Name
diaminozide
Role
alias
Source
TCMBank
Preferred
No
Name
micro yen(2,2- paragraph signthorn(1/4)x>>uo poundeA) paragraph sign inverted exclamation mark paragraph signthornEao poundeA
Role
alias
Source
TCMBank
Preferred
No
Name
菊花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FIorists Chrysanthemum FIower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2,2-Dimethylhydrazide)butanedioic acid1596-84-51861-26-32,2-Dimethylhydrazid kyseliny jantarove2,2-Dimethylhydrazid kyseliny jantarove [Czech]26949-EP2305658A126949-EP2314583A126949-EP2371823A13-(N',N'-dimethylhydrazinecarbonyl)propanoic acid3-[N-(dimethylamino)carbamoyl]propanoic acid4-(2,2-Dimethylhydrazino)-4-oxobutanoic acid4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid6853-EP2272516A26853-EP2274983A16853-EP2275420A16853-EP2275425A16853-EP2277879A16853-EP2289892A16853-EP2292612A26853-EP2292613A16853-EP2292615A16853-EP2295550A26853-EP2298760A16853-EP2301934A16853-EP2305260A16853-EP2305686A16853-EP2308865A16853-EP2308875A16853-EP2308882A16853-EP2316836A16853-EP2371808A174913-15-8AB0018582AC1L25O2AI3-50727AK310838AKOS005208038ALARAN-49511Alar 85AminozidB 995B-NineBDBM50395076BRN 1863230Bernsteinsaeure-2,2-dimethylhydrazidBernsteinsaeure-2,2-dimethylhydrazid [German]Butanedioic acid mono(2,2-dimethylhydrazide)C10996CAS-1596-84-5CCG-55990CCRIS 191CHEBI:4312CHEMBL2164243CS-1288Caswell No. 808D0B2WZD4015DAMINOZIDE (DIMETHYLAMINOSUCCINAMIC ACID)DMASADSSTox_CID_370DSSTox_GSID_20370DSSTox_RID_75546DTXSID9020370DYaKDaminozideDaminozide (B9)Daminozide [ANSI:BSI:ISO]Daminozide, PESTANAL(R), analytical standardDazideDimasDimethylaminosuccinamic acidEINECS 216-485-9EPA Pesticide Chemical Code 035101F6KF33M5UBFT-0629276GTPL7025HSDB 1769HY-13643Jsp003172K-5005KylarLS-908MCULE-6532969482MFCD00002787MLS006012018MolPort-002-927-289N-(Dimethylamino)succinamic acidN-Dimethylamino-beta-carbamylpropionic acidN-Dimethylamino-succinamidsaeureN-Dimethylamino-succinamidsaeure [German]NCGC00091281-01NCGC00091281-02NCGC00091281-03NCGC00091281-04NCGC00091281-05NCGC00091281-07NCGC00254822-01NCGC00259748-01NCI-C03827NINENOQGZXFMHARMLW-UHFFFAOYSA-NS346SADHSBB057747SCHEMBL50347SMR000777919SR-01000644985-1ST50308567Succinic 1,1-dimethyl hydrazideSuccinic Acid, N,N-dimethylhydrazideSuccinic N',N'-dimethylhydrazideSuccinic acid 2,2-dimethylhydrazideSuccinic acid, mono(2,2-dimethylhydrazide)Succinic acid, mono-2,2-dimethylhydrazineSuccinic acid-2,2-dimethylhydrazideTox21_202199Tox21_300919UNII-F6KF33M5UBW-107985ZINC1532111diaminozidemicro yen(2,2- paragraph signthorn(1/4)x>>uo poundeA) paragraph sign inverted exclamation mark paragraph signthornEao poundeA菊花JU HUAFIorists Chrysanthemum FIower
Cross References
Trusted external identifiers retained for this final record.
Hit
C1281
Herb
HBIN015862
Tcmid
1064
Sym Map
SMIT14269
Pub Chem
15331
Tcmbank
TCMBANKIN002276TCMBANKIN055061
Etcm Ingredient
Aminozide
Itcmdb Generated
ITX-INGREDIENT-E065480CBD77ITX-INGREDIENT-B8CFD37363C7
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91397
Jx
3.22526
Jy
3.52505
Bic
0.81283
Cic
0.54545
Phi
4.40041
Sic
0.84232
Log D
-2.425
Sc 0
11
Sc 1
10
Sc 2
12
Type
Other ingredients
Alog P
-1.067
Chi 0
8.85337
Chi 1
5.01974
Chi 2
4.70591
In Ch I
InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
Mol Wt
160.173
Pmi X
21.3195
Energy
10.91
Sc 3 C
3
Sc 3 P
9
Smiles
CN(C)NC(=O)CCC(=O)O
Zagreb
44
Chi 3 C
1.10517
Chi 3 P
2.11058
Chi V 0
6.62513
Chi V 1
3.20699
Chi V 2
2.32314
Kappa 1
11
Kappa 2
5.625
Kappa 3
7.90123
Mol Log P
-0.556
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
39.636
Chi 3 Ch
0
Dipole X
0.8695
Dipole Y
2.22782
Dipole Z
0.01438
Iac Mean
1.68511
In Ch Ikey
NOQGZXFMHARMLW-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
菊花
Admet Bbb
-1.496
Chi V 3 C
0.36032
Chi V 3 P
0.91423
Es Sum D O
20.737
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
2
Hbd Count
1
Iac Total
38.7577
Jurs Rasa
0.51072
Jurs Rncg
0.24416
Jurs Rncs
13.0284
Jurs Rpcg
0.4535
Jurs Rpcs
4.38134
Jurs Rpsa
0.48927
Jurs Sasa
336.238
Jurs Tasa
171.725
Jurs Tpsa
164.513
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
48.4059
Shadow Xz
32.8884
Shadow Yz
15.8538
Shadow Nu
3.43319
Tcm Name2
JU HUA
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/379.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.39154
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
8.202
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.06
Kappa 2 Am
4.81158
Kappa 3 Am
6.95132
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.24
Es Sum S Ch3
3.33
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.429
Es Sum Sss N
1.476
Jurs Dpsa 1
43.9242
Jurs Dpsa 3
49.1825
Jurs Fnsa 1
0.43468
Jurs Fnsa 2
-0.59061
Jurs Fnsa 3
-0.12581
Jurs Fpsa 1
0.56531
Jurs Fpsa 2
0.32245
Jurs Fpsa 3
0.02046
Jurs Pnsa 1
146.157
Jurs Pnsa 2
-198.583
Jurs Pnsa 3
-42.3013
Jurs Ppsa 1
190.081
Jurs Ppsa 3
6.88129
Jurs Wnsa 1
49.1435
Jurs Wnsa 2
-66.7712
Jurs Wnsa 3
-14.2233
Jurs Wpsa 1
63.9125
Jurs Wpsa 3
2.31375
Num Pi Bonds
0
Tcm Name En
FIorists Chrysanthemum FIower
Admet Psa 2 D
71.579
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.105
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
5
Num H Donors
2
Admet Alog P98
-0.679
Admet Ext Ppb
-4.38873
Drug Likeness
0.541
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.03695
Shadow Xyfrac
0.67258
Shadow Xzfrac
0.80833
Shadow Yzfrac
0.75627
Strain Energy
4.15
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
160.085
Molecular Sasa
337.247
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8189
Shadow Ylength
6.08944
Shadow Zlength
3.44252
Admet Bbb Level
3
Isomeric Smiles
CN(C)NC(=O)CCC(=O)O
Molecular Savol
293.618
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.60777
Admet Solubility
0.499
Canonical Smiles
CN(C)NC(=O)CCC(=O)O
Herb Alias Names
Daminozide1596-84-5Succinic acid 2,2-dimethylhydrazideALARKylarDMASAN-(Dimethylamino)succinamic acidDimasSADH
Minimized Energy
6.76
Molecular Weight
160.080
Molecular Volume
134.11
Molecular Weight
160.17 g/mol
Molecule Formula
C6H12N2O3
Num Macro Chains
0
Molecular Formula
C6H12N2O3
Molecular Formula
C6H12N2O3
Molecular Formula
C6H12N2O3
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
116.044
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.132
Admet Ext Hepatotoxic
-5.06788
Admet Unknown Alog P98
1
Molecular Surface Area
189.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
69.64
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.344
Admet Ext Ppb Applicability#Md
10.5305
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0927
Admet Ext Ppb Applicability#Mdpvalue
0.721905
Molecular Fractional Polar Surface Area
0.366
Admet Ext Hepatotoxic Applicability#Md
8.7976
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.560049
Quantitative Estimate Of Drug Likeness（Qed）
0.541