Relationship Network
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Herb: 1Ingredient: 1Target: 2Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2198
- Core Entity Id
- 5631
- Source Entity Count
- 1
- Preferred Name
- 2-methylbenzoxazol
- Name En
- Pubchem Id
- 7225
- Smiles Canonical
- CC1=NC2=CC=CC=C2O1
- Molecular Formula
- C8H7NO
- Molecular Weight
- 133.1500
- Inchikey
- DQSHFKPKFISSNM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
- Isomeric Smiles
- CC1=NC2=CC=CC=C2O1
- Cas Id
- 95-21-6
- Ob Score
- 65.2480
- Mol Logp
- 2.1362
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5500
- Polar Surface Area
- 26.0300
- Molecular Volume
- 101.5200
- Alogp
- 1.6160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methylbenzoxazol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methylbenzoxazol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methylbenzoxazol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methylbenzoxazol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methylbenzoxazol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
108936_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-1,3-benzoxazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-1,3-benzoxazole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-4,5-benzoxazole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-4,5-benzoxazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylbenzo[d]oxazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylbenzo[d]oxazole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbenzoxazol [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylbenzoxazole
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylbenzoxazole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-1,3-benzoxazole
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-benzoxazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
65880_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
95-21-6
Role
alias
Source
HERB_v2
Preferred
No
Name
95-21-6
Role
alias
Source
TCMBank
Preferred
No
Name
95-21-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-019654
Role
alias
Source
TCMBank
Preferred
No
Name
BENZOXAZOLE, 2-METHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
BENZOXAZOLE, 2-METHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoxazole, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoxazole, methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoxazole, methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 202-399-9
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC3824
Role
alias
Source
TCMBank
Preferred
No
Name
USAF EK-982
Role
alias
Source
HERB_v2
Preferred
No
Name
USAF EK-982
Role
alias
Source
itcmdb_public
Preferred
No
Name
Usaf ek-982
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T56 BN DOJ C1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00388067
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-benzoxazole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
108936_ALDRICH2-Methyl-1,3-benzoxazole2-Methyl-4,5-benzoxazole2-Methylbenzo[d]oxazole2-Methylbenzoxazol [Czech]2-Methylbenzoxazole2-methyl-benzoxazole65880_FLUKA95-21-6AIDS-019654BENZOXAZOLE, 2-METHYL-Benzoxazole, methyl-EINECS 202-399-9InChI=1/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1HNSC3824USAF EK-982WLN: T56 BN DOJ C1ZINC00388067川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
95-21-6
Herb
HBIN006026
Npass
NPC195862
Tcmsp
MOL002171
Sym Map
SMIT04468
Pub Chem
7225
Tcmbank
TCMBANKIN007332TCMBANKIN001869
Etcm Ingredient
2-Methylbenzoxazol
Itcmdb Generated
ITX-INGREDIENT-D74C24A4F3D5ITX-INGREDIENT-97671BB82404
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52192
Jx
2.77214
Jy
2.90912
Bic
0.63048
Cic
0.8
Phi
1.00507
Sic
0.75917
Log D
1.616
Sc 0
10
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
1.616
Chi 0
6.97469
Chi 1
4.86017
Chi 2
4.38119
In Ch I
InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
Mol Wt
133.1499999999999
Pmi X
17.8899
Cas Id
95-21-6
Energy
38.09
Sc 3 C
3
Sc 3 P
19
Smiles
CC1=NC2=CC=CC=C2O1
Zagreb
52
37 Flag
37
Chi 3 C
0.622
Chi 3 P
3.47673
Chi V 0
5.66486
Chi V 1
3.18281
Chi V 2
2.2006
C Count
8
Kappa 1
6.69421
Kappa 2
2.55999
Kappa 3
1.24099
Mol Log P
2.13622
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
37.163
Chi 3 Ch
0
Dipole X
-0.20024
Dipole Y
-0.90804
Dipole Z
-4e-05
Iac Mean
1.51972
In Ch Ikey
DQSHFKPKFISSNM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
65.24865.2484265.24842006
Suppress
0
Tcm Name
川芎
Admet Bbb
-0.031
Chi V 3 C
0.21476
Chi V 3 P
1.40081
Es Sum D O
0
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
2
Hbd Count
0
Iac Total
25.8354
Jurs Rasa
0.83141
Jurs Rncg
0.41851
Jurs Rncs
9.59614
Jurs Rpcg
0.41296
Jurs Rpcs
3.59074
Jurs Rpsa
0.16858
Jurs Sasa
277.427
Jurs Tasa
230.658
Jurs Tpsa
46.7696
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
39.063
Shadow Xz
25.8142
Shadow Yz
16.167
Shadow Nu
2.74576
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/2-Methyl-benzoxazole.mol2
Chi V 3 Ch
0
Dipole Mag
0.92984
Es Sum Aa N
4.146
Es Sum Aa O
5.256
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
5.47299
Kappa 2 Am
1.83641
Kappa 3 Am
0.81378
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.734
Es Sum Aa Nh
0
Es Sum Aaa C
1.791
Es Sum Aas C
0.723
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
1.847
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-96.2824
Jurs Dpsa 3
21.2397
Jurs Fnsa 1
0.67352
Jurs Fnsa 2
-0.4726
Jurs Fnsa 3
-0.06678
Jurs Fpsa 1
0.32647
Jurs Fpsa 2
0.11489
Jurs Fpsa 3
0.00978
Jurs Pnsa 1
186.855
Jurs Pnsa 2
-131.11
Jurs Pnsa 3
-18.524
Jurs Ppsa 1
90.5723
Jurs Ppsa 3
2.71571
Jurs Wnsa 1
51.8386
Jurs Wnsa 2
-36.3736
Jurs Wnsa 3
-5.13906
Jurs Wpsa 1
25.1272
Jurs Wpsa 3
0.75341
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
23.815
Es Count Aa N
1
Es Count Aa O
1
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
0
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
0
Admet Alog P98
1.616
Admet Ext Ppb
0.881647
Drug Likeness
0.55
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
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
2
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
10
Organic Count
10
Rad Of Gyration
1.72151
Shadow Xyfrac
0.6722
Shadow Xzfrac
0.81323
Shadow Yzfrac
0.76388
Strain Energy
17.93
Es Count Ss Ch2
0
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
133.053
Molecular Sasa
297.466
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.33581
Shadow Ylength
6.22457
Shadow Zlength
3.40007
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1=NC2=CC=CC=C2O1
Molecular Savol
264.181
Molecule Weight
133.16
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.66359
Admet Solubility
-2.657
Canonical Smiles
CC1=NC2=CC=CC=C2O1
Herb Alias Names
2-Methylbenzoxazole95-21-62-Methylbenzo[d]oxazole2-Methyl-1,3-benzoxazoleBENZOXAZOLE, 2-METHYL-2-methyl-benzoxazoleUSAF EK-9822-Methyl-4,5-benzoxazoleBenzoxazole, methyl-
Minimized Energy
20.16
Molecular Weight
133.050
Molecular Volume
101.52
Molecular Weight
133.15
Num Macro Chains
0
Molecular Formula
C8H7NO
Molecular Formula
C8H7NO
Molecular Formula
C8H7NO
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
47.6157
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.283
Admet Ext Hepatotoxic
1.76035
Admet Unknown Alog P98
0
Molecular Surface Area
141.99
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
2
Molecular Polar Surface Area
26.03
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.16
Admet Ext Ppb Applicability#Md
8.76111
Fda Maximum Daily Dose (Fdamdd)
0.046
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0049
Admet Ext Ppb Applicability#Mdpvalue
0.998929
Molecular Fractional Polar Surface Area
0.183
Admet Ext Hepatotoxic Applicability#Md
12.3249
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
4.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.550