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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24640
- Core Entity Id
- 30581
- Source Entity Count
- 1
- Preferred Name
- Methyl phenyl ethyl ether
- Name En
- Pubchem Id
- 19089
- Smiles Canonical
- COCCC1=CC=CC=C1
- Molecular Formula
- C9H12O
- Molecular Weight
- 136.1940
- Inchikey
- CQLYXIUHVFRXLT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
- Isomeric Smiles
- COCCC1=CC=CC=C1
- Cas Id
- Ob Score
- Mol Logp
- 1.8755
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6160
- Polar Surface Area
- 9.2300
- Molecular Volume
- 119.3600
- Alogp
- 1.9550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl (phenyl ethyl) ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl (phenyl ethyl) ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl phenyl ethyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl phenyl ethyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
露兜簕花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU DOU LE HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thatch Screwpine Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2-Methoxyethyl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2-Methoxyethyl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenylethyl methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenylethyl methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
3558-60-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3558-60-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, (2-methoxyethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, (2-methoxyethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kewda ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kewda ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl phenethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl phenethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl phenethyl oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl phenethyl oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl phenylethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl phenylethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylethyl methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylethyl methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl(phenyl ethyl)ether
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methyl (phenyl ethyl) ether露兜簕花LU DOU LE HUAThatch Screwpine Flower(2-Methoxyethyl)benzene2-Phenylethyl methyl ether3558-60-9Benzene, (2-methoxyethyl)-Kewda etherMethyl phenethyl etherMethyl phenethyl oxideMethyl phenylethyl etherPhenylethyl methyl ethermethyl(phenyl ethyl)ether
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035380HBIN035381
Npass
NPC6184
Tcmid
1466425482
Pub Chem
19089
Tcmbank
TCMBANKIN033899TCMBANKIN043373TCMBANKIN061932
Etcm Ingredient
Methyl (phenyl ethyl) ether
Itcmdb Generated
ITX-INGREDIENT-B54F7B1910CBITX-INGREDIENT-B63B55A3E4BD
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64643
Jx
2.3827
Jy
2.44081
Bic
0.71516
Cic
0.67548
Phi
2.96599
Sic
0.79665
Log D
1.955
Sc 0
10
Sc 1
10
Sc 2
11
Alog P
1.955
Chi 0
7.2342
Chi 1
4.93185
Chi 2
3.64626
In Ch I
InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
Mol Wt
136.194
Pmi X
15.205
Energy
13.73
Sc 3 C
1
Sc 3 P
12
Smiles
COCCC1=CC=CC=C1
Zagreb
42
Chi 3 C
0.20412
Chi 3 P
2.69067
Chi V 0
6.20921
Chi V 1
3.46116
Chi V 2
2.22839
Kappa 1
8.1
Kappa 2
4.76033
Kappa 3
3.11111
Mol Log P
1.8755
Sc 3 Ch
0
Alog P Mr
42.379
Chi 3 Ch
0
Dipole X
-0.08835
Dipole Y
-1.56049
Dipole Z
0.00013
Iac Mean
1.20721
In Ch Ikey
CQLYXIUHVFRXLT-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
露兜簕花
Admet Bbb
0.309
Chi V 3 C
0.11785
Chi V 3 P
1.43768
Es Sum D O
0
Es Sum T N
0
E Adj Equ
76.0167
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
26.5586
Jurs Rasa
0.92724
Jurs Rncg
0.52049
Jurs Rncs
11.5999
Jurs Rpcg
0.58596
Jurs Rpcs
10.6144
Jurs Rpsa
0.07275
Jurs Sasa
306.321
Jurs Tasa
284.035
Jurs Tpsa
22.2864
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
43.8017
Shadow Xz
29.8788
Shadow Yz
16.2162
Shadow Nu
3.14806
Tcm Name2
LU DOU LE HUA
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2007_3d_all/14672.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.56298
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
4.945
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.28893
Kappa 2 Am
4.06917
Kappa 3 Am
2.5489
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
10.337
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.337
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
1.725
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-127.592
Jurs Dpsa 3
22.0707
Jurs Fnsa 1
0.70826
Jurs Fnsa 2
-0.5229
Jurs Fnsa 3
-0.06082
Jurs Fpsa 1
0.29173
Jurs Fpsa 2
0.02502
Jurs Fpsa 3
0.01123
Jurs Pnsa 1
216.957
Jurs Pnsa 2
-160.173
Jurs Pnsa 3
-18.6295
Jurs Ppsa 1
89.3647
Jurs Ppsa 3
3.44123
Jurs Wnsa 1
66.4584
Jurs Wnsa 2
-49.0644
Jurs Wnsa 3
-5.70661
Jurs Wpsa 1
27.3743
Jurs Wpsa 3
1.05412
Num Pi Bonds
0
Tcm Name En
Thatch Screwpine Flower
Admet Psa 2 D
8.93
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.82
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
1
Num H Donors
0
Admet Alog P98
1.955
Admet Ext Ppb
-2.03835
Drug Likeness
0.616
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
1
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.95969
Shadow Xyfrac
0.66427
Shadow Xzfrac
0.82098
Shadow Yzfrac
0.77419
Strain Energy
14.75
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
136.089
Molecular Sasa
333.396
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7037
Shadow Ylength
6.16037
Shadow Zlength
3.40009
Admet Bbb Level
1
Isomeric Smiles
COCCC1=CC=CC=C1
Molecular Savol
290.231
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.27599
Admet Solubility
-2.207
Canonical Smiles
COCCC1=CC=CC=C1
Herb Alias Names
(2-Methoxyethyl)benzene3558-60-92-Phenylethyl methyl etherMethyl phenethyl ether2-methoxyethylbenzeneBenzene, (2-methoxyethyl)-Phenylethyl methyl etherMethyl phenylethyl etherKewda etherMethyl phenethyl oxide
Minimized Energy
-1.02
Molecular Weight
136.090
Molecular Volume
119.36
Molecular Weight
136.19 g/mol
Num Macro Chains
0
Molecular Formula
C9H12O
Molecular Formula
C9H12O
Molecular Formula
C9H12O
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
22.682
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.363
Admet Ext Hepatotoxic
-9.78806
Admet Unknown Alog P98
0
Molecular Surface Area
164.53
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
1
Molecular Polar Surface Area
9.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.068
Admet Ext Ppb Applicability#Md
9.31086
Fda Maximum Daily Dose (Fdamdd)
0.029
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8847
Admet Ext Ppb Applicability#Mdpvalue
0.988501
Molecular Fractional Polar Surface Area
0.056
Admet Ext Hepatotoxic Applicability#Md
8.23881
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003774
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.811816
Quantitative Estimate Of Drug Likeness（Qed）
0.616