ITCMDBv1
IngredientID 30756

Pyroglutamicacid

C5H6NO3-

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Relationship Network

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

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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30756
Core Entity Id
37366
Source Entity Count
1
Preferred Name
Pyroglutamicacid
Name En
Pubchem Id
7043982
Smiles Canonical
O=C1CC[C@@H](C(=O)O)N1
Molecular Formula
C5H6NO3-
Molecular Weight
128.1070
Inchikey
ODHCTXKNWHHXJC-GSVOUGTGSA-M
Inchi
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m1/s1
Isomeric Smiles
C1CC(=O)N[C@H]1C(=O)[O-]
Cas Id
Ob Score
96.2543
Mol Logp
-1.9851
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4440
Polar Surface Area
66.4000
Molecular Volume
97.0600
Alogp
-0.7540

Names

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

Name
Pyroglutamic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pyroglutamic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pyroglutamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pyroglutamicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pyroglutamicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pyroglutamicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
太子蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
枸杞叶; 熟地黄; 蘑菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU QI YE; SHU DI HUANG; MO GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Wolfberry Leaf; Adhesive Rehmannia Cocked Root; Mushroom
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pseudostellaria heterophylla
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-2-Pyrrolidone-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-5-oxopyrrolidine-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-5-oxopyrrolidine-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5-oxo-2-pyrrolidinecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5-oxopyrrolidine-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-2-Oxopyrrolidine-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(−)-2-Pyrrolidone-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-5-Oxo-2-pyrrolidinecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-PYROGLUTAMIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
16891-48-8
Role
alias
Source
TCMBank
Preferred
No
Name
2-Benzothiazolesulfenic acid morpholide
Role
alias
Source
TCMBank
Preferred
No
Name
2-L-Pyrrolidone-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Oxopyrrolidine-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-PYRROLIDONE-5-CARBOXYLIC ACID (L)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Pyrrolidinone-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Pyrrolidone-5-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
29222-42-2
Role
alias
Source
TCMBank
Preferred
No
Name
35255-51-7
Role
alias
Source
TCMBank
Preferred
No
Name
498-91-9
Role
alias
Source
TCMBank
Preferred
No
Name
5-Carboxy-2-pyrrolidinone
Role
alias
Source
TCMBank
Preferred
No
Name
5-OXO-2-PYRROLIDINECARBOXYLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
5-Oxoproline
Role
alias
Source
TCMBank
Preferred
No
Name
5-Pyrrolidinone-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
5-Pyrrolidone-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
5-oxo-D-prolinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-oxo-D-prolinate
Role
alias
Source
HERB_v2
Preferred
No
Name
5-oxo-D-prolinate anion
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-oxo-D-prolinate anion
Role
alias
Source
HERB_v2
Preferred
No
Name
5-oxo-D-prolinate(1-)
Role
alias
Source
HERB_v2
Preferred
No
Name
5-oxo-D-prolinate(1-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
6886-28-8
Role
alias
Source
TCMBank
Preferred
No
Name
83160_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
87430-62-4
Role
alias
Source
TCMBank
Preferred
No
Name
AJIDEW A-100
Role
alias
Source
TCMBank
Preferred
No
Name
Acide pidolique [INN-French]
Role
alias
Source
TCMBank
Preferred
No
Name
Acido pidolico [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Acidum pidolicum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
C01879
Role
alias
Source
TCMBank
Preferred
No
Name
C02238
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18183
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:57948
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:57948
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 202-700-3
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 223-735-0
Role
alias
Source
TCMBank
Preferred
No
Name
GLUTIMIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
GLUTIMINIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9
Role
alias
Source
TCMBank
Preferred
No
Name
L-2-PYRROLIDONE-5-CARBOXYLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
L-5-Carboxy-2-pyrrolidinone
Role
alias
Source
TCMBank
Preferred
No
Name
L-5-Oxo-2-pyrrolidinecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-5-Oxoproline
Role
alias
Source
TCMBank
Preferred
No
Name
L-GLUTIMIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
L-GLUTIMINIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
L-Glutamic acid gamma-lactam
Role
alias
Source
TCMBank
Preferred
No
Name
L-PYRROLIDINONECARBOXYLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
L-PYRROLIDONECARBOXYLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
L-Proline, 5-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00160613-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 143034
Role
alias
Source
TCMBank
Preferred
No
Name
NSC11742
Role
alias
Source
TCMBank
Preferred
No
Name
NSC9966
Role
alias
Source
TCMBank
Preferred
No
Name
OXOPROLINE
Role
alias
Source
TCMBank
Preferred
No
Name
P5960_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
P75202_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
PYROGLUTAMIC ACID, (L)
Role
alias
Source
TCMBank
Preferred
No
Name
PYRROLIDINONECARBOXYLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
PYRROLIDONE-5-CARBOXYLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
Pca
Role
alias
Source
TCMBank
Preferred
No
Name
Pidolic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pidolic acid [INN]
Role
alias
Source
TCMBank
Preferred
No
Name
Proline, 5-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
Proline, 5-oxo-, L-
Role
alias
Source
TCMBank
Preferred
No
Name
Pyroglutamate
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrrolidonecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Q27125074
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27125074
Role
alias
Source
HERB_v2
Preferred
No
Name
SBB004232
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio756-comp7
Role
alias
Source
TCMBank
Preferred
No
Name
pyroglutamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-5-Oxopyrrolidine-2-carboxylic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-OXOPROLINE
Role
alias
Source
HERB_v2
Preferred
No
Name
5-oxo-L-proline
Role
alias
Source
HERB_v2
Preferred
No
Name
98-79-3
Role
alias
Source
HERB_v2
Preferred
No
Name
H-Pyr-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Pyroglutamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Pyroglutamic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-pyroglutamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青黛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Isatis indigotica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indigo Naturalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Pyroglutamic Acid太子蔘枸杞叶; 熟地黄; 蘑菇GOU QI YE; SHU DI HUANG; MO GUChinese Wolfberry Leaf; Adhesive Rehmannia Cocked Root; MushroomPseudostellaria heterophylla(-)-2-Pyrrolidone-5-carboxylic acid(2R)-5-oxopyrrolidine-2-carboxylate(2S)-5-oxo-2-pyrrolidinecarboxylic acid(2S)-5-oxopyrrolidine-2-carboxylic acid(5S)-2-Oxopyrrolidine-5-carboxylic acid(S)-(−)-2-Pyrrolidone-5-carboxylic acid(S)-5-Oxo-2-pyrrolidinecarboxylic acid(S)-PYROGLUTAMIC ACID16891-48-82-Benzothiazolesulfenic acid morpholide2-L-Pyrrolidone-5-carboxylic acid2-Oxopyrrolidine-5-carboxylic acid2-PYRROLIDONE-5-CARBOXYLIC ACID (L)2-Pyrrolidinone-5-carboxylic acid2-Pyrrolidone-5-carboxylate29222-42-235255-51-7498-91-95-Carboxy-2-pyrrolidinone5-OXO-2-PYRROLIDINECARBOXYLIC ACID5-Oxoproline5-Pyrrolidinone-2-carboxylic acid5-Pyrrolidone-2-carboxylic acid5-oxo-D-prolinate5-oxo-D-prolinate anion5-oxo-D-prolinate(1-)6886-28-883160_FLUKA87430-62-4AJIDEW A-100Acide pidolique [INN-French]Acido pidolico [INN-Spanish]Acidum pidolicum [INN-Latin]C01879C02238CHEBI:18183CHEBI:57948EINECS 202-700-3EINECS 223-735-0GLUTIMIC ACIDGLUTIMINIC ACIDInChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9L-2-PYRROLIDONE-5-CARBOXYLIC ACIDL-5-Carboxy-2-pyrrolidinoneL-5-Oxo-2-pyrrolidinecarboxylic acidL-5-OxoprolineL-GLUTIMIC ACIDL-GLUTIMINIC ACIDL-Glutamic acid gamma-lactamL-PYRROLIDINONECARBOXYLIC ACIDL-PYRROLIDONECARBOXYLIC ACIDL-Proline, 5-oxo-NCGC00160613-01NSC 143034NSC11742NSC9966OXOPROLINEP5960_SIGMAP75202_ALDRICHPYROGLUTAMIC ACID, (L)PYRROLIDINONECARBOXYLIC ACIDPYRROLIDONE-5-CARBOXYLIC ACIDPcaPidolic acidPidolic acid [INN]Proline, 5-oxo-Proline, 5-oxo-, L-PyroglutamatePyrrolidonecarboxylic acidQ27125074SBB004232nchembio756-comp7(S)-5-Oxopyrrolidine-2-carboxylic Acid5-oxo-L-proline98-79-3H-Pyr-OHL-Pyroglutamic acid青黛Isatis indigoticaIndigo Naturalis2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
16891-48-8
Hit
C0350
Herb
HBIN041400HBIN041401HBIN038992
Npass
NPC44555NPC19576
Tcmid
182522764837618
Tcmsp
MOL002321
Sym Map
SMIT17387SMIT26362SMIT27689SMIT04585SMIT24982
Pub Chem
70439827405
Tcmbank
TCMBANKIN004885TCMBANKIN013595TCMBANKIN053435TCMBANKIN058580TCMBANKIN025879
Etcm Ingredient
Pyroglutamic acidPca
Itcmdb Generated
ITX-INGREDIENT-1136EC555391ITX-INGREDIENT-1959A5E3E89AITX-INGREDIENT-259B5D93C58DITX-INGREDIENT-F4B3A28B0EA0ITX-INGREDIENT-F6E213DFC637ITX-INGREDIENT-F70ECDE16D1CITX-INGREDIENT-CC6BF890C3CEITX-INGREDIENT-52C9F0961221

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.9477
Jx
2.35133
Jy
2.52159
Bic
0.85207
Cic
0.22222
Phi
1.48272
Sic
0.92989
Log D
-1.73
Sc 0
9
Sc 1
9
Sc 2
12
Type
Metabolic ingredientsOther ingredients
Alog P
-0.754
Chi 0
6.85337
Chi 1
4.19837
Chi 2
3.92232
In Ch I
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m1/s1
Mol Wt
128.107
Pmi X
18.570918.5715
Energy
20.1220.13
Sc 3 C
3
Sc 3 P
13
Smiles
C1([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])C1=OC1([H])([H])C([H])([H])[C@]([H])(C(O[H])=O)N([H])C1=OC1CC(=O)NC1C(=O)O
Zagreb
42
37 Flag
37
Chi 3 C
0.78867
Chi 3 P
2.67818
Chi V 0
4.75527
Chi V 1
2.721
Chi V 2
1.99701
C Count
5
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
1.70414
Mol Log P
-1.985099999999999
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
28.087
Chi 3 Ch
0
Dipole X
1.60121.60201
Dipole Y
0.40820.40834
Dipole Z
-0.88250.88019
Iac Mean
1.74899
In Ch Ikey
ODHCTXKNWHHXJC-GSVOUGTGSA-M
Is Chiral
0
Ob Score
96.254269
Suppress
0
Tcm Name
太子蔘枸杞叶; 熟地黄; 蘑菇
Admet Bbb
-1.467
Chi V 3 C
0.22693
Chi V 3 P
1.29338
Es Sum D O
20.515
Es Sum T N
0
E Adj Equ
71.014
E Adj Mag
110.039
Hba Count
2
Hbd Count
1
Iac Total
27.984
Jurs Rasa
0.309950.31022
Jurs Rncg
0.27709
Jurs Rncs
13.360113.657
Jurs Rpcg
0.44492
Jurs Rpcs
3.976054.08351
Jurs Rpsa
0.689770.69004
Jurs Sasa
264.157264.707
Jurs Tasa
81.877482.1189
Jurs Tpsa
182.279182.589
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
35.507435.5094
Shadow Xz
24.806924.8406
Shadow Yz
17.169917.2059
Shadow Nu
2.113192.11328
Tcm Name2
GOU QI YE; SHU DI HUANG; MO GU
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/太子蔘/Structure/pyroglutamic acid.mol2/TCM_database/2003_3d_all/7169.mol2
Reference
62928,6
Chi V 3 Ch
0
Dipole Mag
1.872951.8733
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
8.316
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.22345
Kappa 2 Am
2.14423
Kappa 3 Am
1.26132
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
-1.108
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.314
Es Sum Sss N
0
Jurs Dpsa 1
-125.588-126.487
Jurs Dpsa 3
55.415255.4332
Jurs Fnsa 1
0.737220.73941
Jurs Fnsa 2
-0.87872-0.88134
Jurs Fnsa 3
-0.18398-0.18497
Jurs Fpsa 1
0.260580.26277
Jurs Fpsa 2
0.163290.16467
Jurs Fpsa 3
0.024810.02543
Jurs Pnsa 1
195.148195.322
Jurs Pnsa 2
-232.603-232.81
Jurs Pnsa 3
-48.6993-48.8588
Jurs Ppsa 1
68.83569.5595
Jurs Ppsa 3
6.556356.7339
Jurs Wnsa 1
51.595551.6571
Jurs Wnsa 2
-61.4984-61.5718
Jurs Wnsa 3
-12.8911-12.9064
Jurs Wpsa 1
18.183218.4129
Jurs Wpsa 3
1.73191.78251
Num Pi Bonds
0
Tcm Name En
Chinese Wolfberry Leaf; Adhesive Rehmannia Cocked Root; MushroomPseudostellaria heterophylla
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
68.227
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
0.768
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.642
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
-0.754
Admet Ext Ppb
-13.4781
Drug Likeness
0.444
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
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
5
Organic Count
9
Rad Of Gyration
1.593631.59366
Shadow Xyfrac
0.68401
Shadow Xzfrac
0.70670.70779
Shadow Yzfrac
0.698920.70046
Strain Energy
4.744.75
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
129.043
Molecular Sasa
276.857
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.612078.61262
Shadow Ylength
6.027546.02759
Shadow Zlength
4.07524.07564
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1CC(=O)N[C@H]1C(=O)[O-]
Molecular Savol
244.025
Molecule Weight
129.13
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-10.4184
Admet Solubility
0.356
Canonical Smiles
C1CC(=O)NC1C(=O)[O-]
Herb Alias Names
5-oxo-D-prolinate(2R)-5-oxopyrrolidine-2-carboxylate5-oxo-D-prolinate anion5-oxo-D-prolinate(1-)CHEBI:57948Q27125074
Minimized Energy
15.38
Molecular Weight
129.040
Molecular Volume
97.0697.75
Molecular Weight
129.11 g/mol129.114
Molecule Formula
C5H7NO3
Num Macro Chains
0
Molecular Formula
C5H7NO3
Molecular Formula
C5H7NO3
Molecular Formula
C5H6NO3-
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
120.919
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.234
Admet Ext Hepatotoxic
-3.63163
Admet Unknown Alog P98
0
Molecular Surface Area
126.7
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
4
Molecular Polar Surface Area
66.4
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.436
Admet Ext Ppb Applicability#Md
13.7312
Fda Maximum Daily Dose (Fdamdd)
0.054
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6641
Admet Ext Ppb Applicability#Mdpvalue
0.00034
Molecular Fractional Polar Surface Area
0.524
Admet Ext Hepatotoxic Applicability#Md
8.75486
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005996
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.581699
Quantitative Estimate Of Drug Likeness（Qed）
0.393