Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 8Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13722
- Core Entity Id
- 18422
- Source Entity Count
- 1
- Preferred Name
- Caproic acid
- Name En
- Pubchem Id
- 6426853
- Smiles Canonical
- CCCCCC(=O)O
- Molecular Formula
- C6H12O2
- Molecular Weight
- 116.1600
- Inchikey
- FUZZWVXGSFPDMH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
- Isomeric Smiles
- CCCCCC(=O)O
- Cas Id
- 142-62-1
- Ob Score
- 73.0750
- Mol Logp
- 1.6513
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5670
- Polar Surface Area
- 37.2900
- Molecular Volume
- 106.6700
- Alogp
- 1.8300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hexanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Caproic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Caproic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caproic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caproic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hexanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hexanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caproic acid;capric acid;n-decanoic acid;NON
Role
preferred
Source
TCMBank
Preferred
Yes
Name
hexanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
hexanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
醋柳果; 柴胡(北柴胡); 党参; 茵陈蒿; 西洋参; 椰子瓤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CU LIU GUO; CHAI HU; DANG SHEN; YIN CHEN HAO; XI YANG SHEN; YE ZI RANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Seabuckthorn Fruit; Chinese Thorowax; Pilose Asiabell ; Capillary Wormwood; American Ginseng; Coconut Albumen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(C5-C9) Monobasic acids
Role
alias
Source
TCMBank
Preferred
No
Name
(C6-C12) Alkylcarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-Hexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hexanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-Pentanecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[(1-oxohexyl)oxy]-, inner salt
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[(1-oxohexyl)oxy]-, inner salt
Role
alias
Source
TCMBank
Preferred
No
Name
1-Propanaminium,3-carboxy-N,N,N-trimethyl-2-[(1-oxohexyl)oxy]-, chloride (1:1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Propanaminium,3-carboxy-N,N,N-trimethyl-2-[(1-oxohexyl)oxy]-, chloride (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
13476-79-4
Role
alias
Source
TCMBank
Preferred
No
Name
142-62-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
142-62-1
Role
alias
Source
TCMBank
Preferred
No
Name
142-62-1
Role
alias
Source
HERB_v2
Preferred
No
Name
153745_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
16571-42-9
Role
alias
Source
TCMBank
Preferred
No
Name
19455-00-6
Role
alias
Source
TCMBank
Preferred
No
Name
21529_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
3-(hexanoyloxy)-4-(trimethylammonio)butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-(hexanoyloxy)-4-(trimethylammonio)butanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-(hexanoyloxy)-4-(trimethylazaniumyl)butanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-00917 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
51109-46-7
Role
alias
Source
TCMBank
Preferred
No
Name
53896-26-7
Role
alias
Source
TCMBank
Preferred
No
Name
6418-78-6
Role
alias
Source
TCMBank
Preferred
No
Name
6418-78-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
67762-36-1
Role
alias
Source
TCMBank
Preferred
No
Name
68603-84-9
Role
alias
Source
TCMBank
Preferred
No
Name
70248-25-8
Role
alias
Source
TCMBank
Preferred
No
Name
8040-17-3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O52RE
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O52RE
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-07701
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS212980
Role
alias
Source
TCMBank
Preferred
No
Name
Acid C-6
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0773837
Role
alias
Source
TCMBank
Preferred
No
Name
Butylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Butylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
C01585
Role
alias
Source
TCMBank
Preferred
No
Name
CAPROIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1347
Role
alias
Source
TCMBank
Preferred
No
Name
CH3-[CH2]4-COOH
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:30776
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:70749
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:70749
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4C6070
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK4C6070
Role
alias
Source
TCMBank
Preferred
No
Name
Caproic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Caproic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caproic acid [UN2829] [Corrosive]
Role
alias
Source
TCMBank
Preferred
No
Name
Capronic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Capronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Carboxylic acids, C5-9
Role
alias
Source
TCMBank
Preferred
No
Name
Carboxylic acids, C6-18 and C6-18-unsatd. mono- and C8-15-di-
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-550-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 267-013-3
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 271-676-4
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 274-509-3
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2559
Role
alias
Source
TCMBank
Preferred
No
Name
Fatty acids, C6-12
Role
alias
Source
TCMBank
Preferred
No
Name
H12137_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
HEXANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
HEXANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEXANOIC ACID (CAPROIC ACID)
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 6813
Role
alias
Source
TCMBank
Preferred
No
Name
Hexacid 698
Role
alias
Source
TCMBank
Preferred
No
Name
Hexanoic acid (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Hexanoic acid ester with (3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt
Role
alias
Source
TCMBank
Preferred
No
Name
Hexanoic acid ester with (3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexanoyl DL-carnitine
Role
alias
Source
TCMBank
Preferred
No
Name
Hexanoyl-d,l-carnitine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexanoylcarnitine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexanoylcarnitine
Role
alias
Source
TCMBank
Preferred
No
Name
Hexoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Hexoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina kapronova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01010006
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA07070070
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA07070070
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCIOpen2_005355
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8266
Role
alias
Source
TCMBank
Preferred
No
Name
O-hexanoylcarnitine
Role
alias
Source
TCMBank
Preferred
No
Name
O-hexanoylcarnitine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pentanecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pentiformic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pentylformic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pentylformic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentylformic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL235082
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL235082
Role
alias
Source
SymMap_v2
Preferred
No
Name
UN2829
Role
alias
Source
TCMBank
Preferred
No
Name
VVPRQWTYSNDTEA-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
VVPRQWTYSNDTEA-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
W255904_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W255912_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QV5
Role
alias
Source
TCMBank
Preferred
No
Name
hexanoicacid
Role
alias
Source
TCMBank
Preferred
No
Name
n-Caproic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Caproic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-Caproic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Hexanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-Hexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Hexoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-Hexylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Hexanoic Acidcaproic acid;capric acid;n-decanoic acid;NON柴胡醋柳果; 柴胡(北柴胡); 党参; 茵陈蒿; 西洋参; 椰子瓤Bupleurum chinenseCU LIU GUO; CHAI HU; DANG SHEN; YIN CHEN HAO; XI YANG SHEN; YE ZI RANGRadix BupleuriSeabuckthorn Fruit; Chinese Thorowax; Pilose Asiabell ; Capillary Wormwood; American Ginseng; Coconut Albumen(C5-C9) Monobasic acids(C6-C12) Alkylcarboxylic acid1-Hexanoic acid1-Pentanecarboxylic acid1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[(1-oxohexyl)oxy]-, inner salt1-Propanaminium,3-carboxy-N,N,N-trimethyl-2-[(1-oxohexyl)oxy]-, chloride (1:1)13476-79-4142-62-1153745_ALDRICH16571-42-919455-00-621529_FLUKA3-(hexanoyloxy)-4-(trimethylammonio)butanoate3-(hexanoyloxy)-4-(trimethylazaniumyl)butanoate3-hexanoyloxy-4-(trimethylazaniumyl)butanoate4-02-00-00917 (Beilstein Handbook Reference)51109-46-753896-26-76418-78-667762-36-168603-84-970248-25-88040-17-3AC1O52REAI3-07701AIDS212980Acid C-6BRN 0773837Butylacetic acidC01585CCRIS 1347CH3-[CH2]4-COOHCHEBI:30776CHEBI:70749CTK4C6070Caproic acid [UN2829] [Corrosive]Capronic acidCarboxylic acids, C5-9Carboxylic acids, C6-18 and C6-18-unsatd. mono- and C8-15-di-EINECS 205-550-7EINECS 267-013-3EINECS 271-676-4EINECS 274-509-3FEMA No. 2559Fatty acids, C6-12H12137_ALDRICHHEXANOIC ACID (CAPROIC ACID)HSDB 6813Hexacid 698Hexanoic acid (natural)Hexanoic acid ester with (3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner saltHexanoyl DL-carnitineHexanoyl-d,l-carnitineHexanoylcarnitineHexoic acidHexylic acidInChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8Kyselina kapronova [Czech]LMFA01010006LMFA07070070NCIOpen2_005355NSC8266O-hexanoylcarnitinePentanecarboxylic acidPentiformic acidPentylformic acidSCHEMBL235082UN2829VVPRQWTYSNDTEA-UHFFFAOYSA-NW255904_ALDRICHW255912_ALDRICHWLN: QV5hexanoicacidn-Caproic acidn-Hexanoic acidn-Hexoic acidn-Hexylic acid1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
142-62-1
Herb
HBIN019682HBIN019685HBIN029328HBIN036479
Npass
NPC124318NPC227250
Tcmid
2305223479313932548
Tcmsp
MOL002046
Sym Map
SMIT00483SMIT01765SMIT02634SMIT02651
Tcm Id
12576125771257812579144891449015569179071790817909179101791117912179131791417915179161791717918219432194421945219462194721948219492195021951219525901
Pub Chem
64268538892
Tcmbank
TCMBANKIN039554TCMBANKIN053205TCMBANKIN060980
Etcm Ingredient
hexanoic acid
Itcmdb Generated
ITX-INGREDIENT-41B35D4A7106ITX-INGREDIENT-E4AA5D99B143
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75
Jx
2.73037
Jy
2.85235
Bic
0.91666
Cic
0.25
Phi
4.55971
Sic
0.91666
Log D
0.382
Sc 0
8
Sc 1
7
Sc 2
7
Type
Other ingredients
Alog P
1.83
Chi 0
6.40577
Chi 1
3.77005
Chi 2
2.88962
In Ch I
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
Mol Wt
116.16
Pmi X
7.81317.8138
Cas Id
142-62-1
Energy
1.12
Sc 3 C
1
Sc 3 P
5
Smiles
C(O[H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]CCCCCCCCCC(=O)O
Zagreb
28
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
1.38502
Chi V 0
5.18388
Chi V 1
2.98839
Chi V 2
1.85084
C Count
6
Kappa 1
8
Kappa 2
5.14285
Kappa 3
7.19999
Mol Log P
1.6513
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
31.073
Chi 3 Ch
0
Dipole X
1.239321.23938
Dipole Y
-0.31247-0.31274
Dipole Z
-0.000260.00025
Iac Mean
1.29546
In Ch Ikey
FUZZWVXGSFPDMH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
73.07573.0751978773.075198
Suppress
01
Tcm Name
柴胡醋柳果; 柴胡(北柴胡); 党参; 茵陈蒿; 西洋参; 椰子瓤
Admet Bbb
-0.191
Chi V 3 C
0.06454
Chi V 3 P
0.99419
Es Sum D O
9.874
Es Sum T N
0
E Adj Equ
42.2929
E Adj Mag
53.303
Hba Count
1
Hbd Count
0
Iac Total
25.9092
Jurs Rasa
0.62307
Jurs Rncg
0.40601
Jurs Rncs
21.5776
Jurs Rpcg
0.88513
Jurs Rpcs
9.19268
Jurs Rpsa
0.37692
Jurs Sasa
284.526
Jurs Tasa
177.28
Jurs Tpsa
107.246
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
37.745837.7468
Shadow Xz
29.615329.6168
Shadow Yz
12.941212.942
Shadow Nu
3.151773.15188
Tcm Name2
Bupleurum chinenseCU LIU GUO; CHAI HU; DANG SHEN; YIN CHEN HAO; XI YANG SHEN; YE ZI RANG
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/hexanoic acid.mol2/TCM_database/2003_3d_all/1164.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
1.27811.27822
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
8.14
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.63
Kappa 2 Am
4.78082
Kappa 3 Am
6.84598
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
-0.682
Es Sum S Ch3
2.057
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-203.856
Jurs Dpsa 3
41.5506
Jurs Fnsa 1
0.85823
Jurs Fnsa 2
-0.70127
Jurs Fnsa 3
-0.13309
Jurs Fpsa 1
0.14176
Jurs Fpsa 2
0.04134
Jurs Fpsa 3
0.01294
Jurs Pnsa 1
244.191
Jurs Pnsa 2
-199.529
Jurs Pnsa 3
-37.866
Jurs Ppsa 1
40.3349
Jurs Ppsa 3
3.68457
Jurs Wnsa 1
69.4787
Jurs Wnsa 2
-56.7711
Jurs Wnsa 3
-10.7739
Jurs Wpsa 1
11.4763
Jurs Wpsa 3
1.04835
Num Pi Bonds
0
Tcm Name En
Radix BupleuriSeabuckthorn Fruit; Chinese Thorowax; Pilose Asiabell ; Capillary Wormwood; American Ginseng; Coconut Albumen
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
38.116
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
3.277
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
2
Num H Donors
1
Admet Alog P98
1.83
Admet Ext Ppb
-0.817557
Drug Likeness
0.567
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
1
Es Count S Ch3
1
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
1
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
2.64099
Shadow Xyfrac
0.68019
Shadow Xzfrac
0.81275
Shadow Yzfrac
0.73504
Strain Energy
1.59
Es Count Ss Ch2
4
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
116.084
Molecular Sasa
302.657
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.716710.7168
Shadow Ylength
5.178085.17818
Shadow Zlength
3.400113.40025
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
2
Isomeric Smiles
CCCCCC(=O)O
Molecular Savol
261.312
Molecule Weight
116.159116.18
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.72173
Admet Solubility
-1.197
Canonical Smiles
CCCCCC(=O)O
Herb Alias Names
HEXANOIC ACID142-62-1n-Caproic acidn-Hexanoic acidCapronic acid1-Hexanoic acidButylacetic acidPentylformic acidHexoic acid
Minimized Energy
-0.47
Molecular Weight
259.180
Molecular Volume
106.67
Molecular Weight
116.158172.26 g/mol
Molecule Formula
C10H20O2|C6H12O2
Num Macro Chains
0
Molecular Formula
C13H25NO4
Molecular Formula
C10H20O2C6H12O2
Molecular Formula
C6H12O2
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1765.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.352
Admet Ext Hepatotoxic
-10.7308
Admet Unknown Alog P98
0
Molecular Surface Area
145.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.26
Admet Ext Ppb Applicability#Md
7.81255
Fda Maximum Daily Dose (Fdamdd)
0.588
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.49975
Admet Ext Ppb Applicability#Mdpvalue
0.999997
Molecular Fractional Polar Surface Area
0.255
Admet Ext Hepatotoxic Applicability#Md
6.06425
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.904095
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999973
Quantitative Estimate Of Drug Likeness（Qed）
0.340