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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30714
- Core Entity Id
- 37321
- Source Entity Count
- 1
- Preferred Name
- Propylcyclohexane
- Name En
- Pubchem Id
- 15505
- Smiles Canonical
- CCCC1CCCCC1
- Molecular Formula
- C9H18
- Molecular Weight
- 126.2430
- Inchikey
- DEDZSLCZHWTGOR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H18/c1-2-6-9-7-4-3-5-8-9/h9H,2-8H2,1H3
- Isomeric Smiles
- CCCC1CCCCC1
- Cas Id
- Ob Score
- Mol Logp
- 3.3668
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5320
- Polar Surface Area
- 0.0000
- Molecular Volume
- 132.0500
- Alogp
- 3.9010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Propylcyclohexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Propylcyclohexane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Propylcyclohexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Propylcyclohexane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
propylcyclohexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1678-92-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1678-92-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexane, n-propyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexane, n-propyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexane, propyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexane, propyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 216-836-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 216-836-6
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00013770
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00013770
Role
alias
Source
HERB_v2
Preferred
No
Name
N-PROPYLCYCLOHEXANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-PROPYLCYCLOHEXANE
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 44885
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 44885
Role
alias
Source
itcmdb_public
Preferred
No
Name
T6QU2W806V
Role
alias
Source
itcmdb_public
Preferred
No
Name
T6QU2W806V
Role
alias
Source
HERB_v2
Preferred
No
Name
propyl-cyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
propyl-cyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
山楂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN ZHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Hawthorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1678-92-8Cyclohexane, n-propyl-Cyclohexane, propyl-EINECS 216-836-6MFCD00013770N-PROPYLCYCLOHEXANENSC 44885T6QU2W806Vpropyl-cyclohexane山楂SHAN ZHAChinese Hawthorn
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040855
Npass
NPC14790
Tcmid
17922
Sym Map
SMIT26259
Pub Chem
15505
Tcmbank
TCMBANKIN017605TCMBANKIN057016
Etcm Ingredient
Propylcyclohexane
Itcmdb Generated
ITX-INGREDIENT-A4642FD53D4BITX-INGREDIENT-E9DD1F80F6C3ITX-INGREDIENT-C0BF5CED9A17
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.11328
Jx
2.07786
Jy
2.07786
Bic
0.66666
Cic
1.05664
Phi
3.09728
Sic
0.66666
Log D
3.901
Sc 0
9
Sc 1
9
Sc 2
10
Type
Other ingredients
Alog P
3.901
Chi 0
6.52709
Chi 1
4.43185
Chi 2
3.29271
In Ch I
InChI=1S/C9H18/c1-2-6-9-7-4-3-5-8-9/h9H,2-8H2,1H3
Mol Wt
126.243
Pmi X
15
Energy
-1.01
Sc 3 C
1
Sc 3 P
11
Smiles
CCCC1CCCCC1
Zagreb
38
Chi 3 C
0.20412
Chi 3 P
2.42166
Chi V 0
6.52709
Chi V 1
4.43185
Chi V 2
3.29271
Kappa 1
7.11111
Kappa 2
3.92
Kappa 3
2.38016
Mol Log P
3.366800000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
41.356
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
0
Dipole Z
0
Iac Mean
0.91829
In Ch Ikey
DEDZSLCZHWTGOR-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
山楂
Admet Bbb
1.052
Chi V 3 C
0.20412
Chi V 3 P
2.42166
Es Sum D O
0
Es Sum T N
0
E Adj Equ
65.3143
E Adj Mag
86.4386
Hba Count
0
Hbd Count
0
Iac Total
24.794
Jurs Rasa
1
Jurs Rncg
0.1382
Jurs Rncs
9.4135
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
293.937
Jurs Tasa
293.937
Jurs Tpsa
0
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
40.759
Shadow Xz
31.3588
Shadow Yz
18.812
Shadow Nu
2.50988
Tcm Name2
SHAN ZHA
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/7052.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0
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
7.11111
Kappa 2 Am
3.92
Kappa 3 Am
2.38016
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
2.3
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-293.937
Jurs Dpsa 3
16.1781
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.47263
Jurs Fnsa 3
-0.05504
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
293.937
Jurs Pnsa 2
-138.922
Jurs Pnsa 3
-16.1781
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
86.3992
Jurs Wnsa 2
-40.8344
Jurs Wnsa 3
-4.75536
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese Hawthorn
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
10.432
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.1
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
3.901
Admet Ext Ppb
-1.24499
Drug Likeness
0.532
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
0
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
0
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.48561
Shadow Xyfrac
0.65257
Shadow Xzfrac
0.77684
Shadow Yzfrac
0.75595
Strain Energy
0.02
Es Count Ss Ch2
7
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
126.141
Molecular Sasa
337.683
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0656
Shadow Ylength
6.20518
Shadow Zlength
4.01038
Admet Bbb Level
0
Isomeric Smiles
CCCC1CCCCC1
Molecular Savol
286.411
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.38484
Admet Solubility
-3.93
Canonical Smiles
CCCC1CCCCC1
Herb Alias Names
1678-92-8Cyclohexane, propyl-N-PROPYLCYCLOHEXANEpropyl-cyclohexaneT6QU2W806VCyclohexane, n-propyl-EINECS 216-836-6MFCD00013770NSC 44885
Minimized Energy
-1.03
Molecular Weight
126.140
Molecular Volume
132.05
Molecular Weight
126.24 g/mol
Num Macro Chains
0
Molecular Formula
C9H18
Molecular Formula
C9H18
Molecular Formula
C9H18
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.313
Admet Ext Hepatotoxic
-5.39893
Admet Unknown Alog P98
0
Molecular Surface Area
158.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.4328
Fda Maximum Daily Dose (Fdamdd)
0.041
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7511
Admet Ext Ppb Applicability#Mdpvalue
0.999813
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.06815
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005003
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.532