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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32657
- Core Entity Id
- 39492
- Source Entity Count
- 1
- Preferred Name
- S-atenolol
- Name En
- Pubchem Id
- 175540
- Smiles Canonical
- CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
- Molecular Formula
- C14H22N2O3
- Molecular Weight
- 266.3410
- Inchikey
- METKIMKYRPQLGS-LBPRGKRZSA-N
- Inchi
- InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m0/s1
- Isomeric Smiles
- CC(C)NC[C@@H](COC1=CC=C(C=C1)CC(=O)N)O
- Cas Id
- 93379-54-5
- Ob Score
- 44.0809
- Mol Logp
- 0.4521
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.6380
- Polar Surface Area
- 84.5800
- Molecular Volume
- 225.3500
- Alogp
- 0.6690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
S-Atenolol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
S-Atenolol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
S-Atenolol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
S-atenolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
S-atenolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Atenolol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Atenolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Atenolol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(−)-Atenolol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-Atenolol
Role
alias
Source
HERB_v2
Preferred
No
Name
(−)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide
Role
alias
Source
TCMBank
Preferred
No
Name
2-(p-((2S)-2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(p-((2S)-2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide
Role
alias
Source
TCMBank
Preferred
No
Name
2-(p-((2S)-2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[4-[(2S)-2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide
Role
alias
Source
TCMBank
Preferred
No
Name
2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
Role
alias
Source
TCMBank
Preferred
No
Name
2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanamide
Role
alias
Source
TCMBank
Preferred
No
Name
330892_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
93379-54-5
Role
alias
Source
TCMBank
Preferred
No
Name
93379-54-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
93379-54-5
Role
alias
Source
HERB_v2
Preferred
No
Name
A143_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-2098
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001042
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000946
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetamide, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-56715-13-0
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-93379-54-5
Role
alias
Source
TCMBank
Preferred
No
Name
D01471
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100156
Role
alias
Source
TCMBank
Preferred
No
Name
Esatenolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Esatenolol
Role
alias
Source
TCMBank
Preferred
No
Name
Esatenolol
Role
alias
Source
HERB_v2
Preferred
No
Name
Esatenolol (JAN/INN)
Role
alias
Source
TCMBank
Preferred
No
Name
Esatenolol [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Esatenolol [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lopac-A-142
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-A-143
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-A-7655
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000156
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015007-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015007-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015007-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016880-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016880-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024566-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024570-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024570-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00093636-03
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000536
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000536
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000536
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000953
Role
alias
Source
TCMBank
Preferred
No
Name
S-(-)-4-(2-Hydroxy-3-isopropylaminopropoxy)phenylacetamide
Role
alias
Source
TCMBank
Preferred
No
Name
S-(-)-Atenolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
SPBio_002472
Role
alias
Source
TCMBank
Preferred
No
Name
Tocris-0387
Role
alias
Source
TCMBank
Preferred
No
Name
Tocris-0393
Role
alias
Source
TCMBank
Preferred
No
Name
atenolol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Myristica fragrans
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Atenolol(S)-(−)-Atenolol(S)-4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide(S)-Atenolol(−)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide2-(p-((2S)-2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide2-[4-[(2S)-2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanamide330892_ALDRICH93379-54-5A143_SIGMABB_SC-2098BPBio1_001042BSPBio_000946Benzeneacetamide, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, (S)-CAS-56715-13-0CAS-93379-54-5D01471EU-0100156EsatenololEsatenolol (JAN/INN)Esatenolol [INN]Lopac-A-142Lopac-A-143Lopac-A-7655Lopac0_000156NCGC00015007-01NCGC00015007-02NCGC00015007-03NCGC00016880-01NCGC00016880-02NCGC00024566-01NCGC00024570-01NCGC00024570-04NCGC00093636-03Prestwick0_000536Prestwick1_000536Prestwick2_000536Prestwick3_000953S-(-)-4-(2-Hydroxy-3-isopropylaminopropoxy)phenylacetamideS-(-)-AtenololSPBio_002472Tocris-0387Tocris-0393atenolol肉豆蔻Myristica fragrans14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
93379-54-5
Herb
HBIN043204
Npass
NPC97870
Tcmsp
MOL009262
Sym Map
SMIT10422
Pub Chem
175540
Tcmbank
TCMBANKIN003976TCMBANKIN023272
Etcm Ingredient
S-Atenololatenolol
Itcmdb Generated
ITX-INGREDIENT-D19A53709968ITX-INGREDIENT-17C94F7C7B30ITX-INGREDIENT-654B4D40AEE8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.22109
Jx
2.26278
Jy
2.37263
Bic
0.71207
Cic
1.02683
Phi
6.48569
Sic
0.75827
Log D
-0.521
Sc 0
19
Sc 1
19
Sc 2
24
Type
Other ingredients
Alog P
0.669
Chi 0
14.2507
Chi 1
8.96923
Chi 2
8.17002
In Ch I
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m0/s1
Mol Wt
266.341
Pmi X
41.4129
Cas Id
93379-54-5
Energy
17.1
Sc 3 C
5
Sc 3 P
24
Smiles
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Zagreb
86
37 Flag
37
Chi 3 C
1.51341
Chi 3 P
5.07559
Chi V 0
11.4265
Chi V 1
6.38569
Chi V 2
4.81481
C Count
14
Kappa 1
17.0526
Kappa 2
9.03125
Kappa 3
8
Mol Log P
0.4521
N Count
2
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.504
Chi 3 Ch
0
Dipole X
6.86066
Dipole Y
-0.41571
Dipole Z
-0.47136
Iac Mean
1.49986
In Ch Ikey
METKIMKYRPQLGS-LBPRGKRZSA-N
Is Chiral
0
Ob Score
44.08085444.0808540344.081
Suppress
0
Tcm Name
肉豆蔻
Admet Bbb
-1.314
Chi V 3 C
0.687
Chi V 3 P
2.50581
Es Sum D O
10.746
Es Sum T N
0
E Adj Equ
204.15
E Adj Mag
268.078
Hba Count
2
Hbd Count
3
Iac Total
61.4943
Jurs Rasa
0.66041
Jurs Rncg
0.19818
Jurs Rncs
8.02656
Jurs Rpcg
0.40011
Jurs Rpcs
4.05878
Jurs Rpsa
0.33958
Jurs Sasa
488.235
Jurs Tasa
322.437
Jurs Tpsa
165.798
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
79.2972
Shadow Xz
58.8912
Shadow Yz
22.3702
Shadow Nu
4.12969
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/atenolol.mol2
Chi V 3 Ch
0
Dipole Mag
6.88938
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
9.684
Es Sum Ss O
5.453
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.6269
Kappa 2 Am
7.88563
Kappa 3 Am
6.90523
Num Hdonors
3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.11
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.512
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.358
Es Sum S Ch3
4.037
Es Sum S Nh2
5.108
Es Sum S Nh3
0
Es Sum Ss Nh
3.13
Es Sum Sss N
0
Jurs Dpsa 1
-275.209
Jurs Dpsa 3
69.2924
Jurs Fnsa 1
0.78184
Jurs Fnsa 2
-1.53605
Jurs Fnsa 3
-0.12768
Jurs Fpsa 1
0.21815
Jurs Fpsa 2
0.1164
Jurs Fpsa 3
0.01425
Jurs Pnsa 1
381.722
Jurs Pnsa 2
-749.949
Jurs Pnsa 3
-62.3342
Jurs Ppsa 1
106.513
Jurs Ppsa 3
6.95815
Jurs Wnsa 1
186.37
Jurs Wnsa 2
-366.152
Jurs Wnsa 3
-30.4338
Jurs Wpsa 1
52.0034
Jurs Wpsa 3
3.39721
Num Pi Bonds
0
Tcm Name En
Myristica fragrans
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
86.396
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.951
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.213
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
0.669
Admet Ext Ppb
-31.2176
Drug Likeness
0.638
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
2
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
3.34378
Shadow Xyfrac
0.62484
Shadow Xzfrac
0.72826
Shadow Yzfrac
0.72795
Strain Energy
17.09
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
266.163
Molecular Sasa
490.37
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.2743
Shadow Ylength
6.94456
Shadow Zlength
4.42509
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
3
Isomeric Smiles
CC(C)NC[C@@H](COC1=CC=C(C=C1)CC(=O)N)O
Molecular Savol
424.187
Molecule Weight
266.38
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.49104
Admet Solubility
-1.152
Canonical Smiles
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Herb Alias Names
Esatenolol(S)-Atenolol93379-54-5(S)-(-)-Atenolol(-)-AtenololS(-)-AtenololEsatenolol [INN]S-(-)-Atenolol2-(p-((2S)-2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide
Minimized Energy
0.01
Molecular Weight
266.160
Molecular Volume
225.35
Molecular Weight
266.34
Num Macro Chains
0
Molecular Formula
C14H22N2O3
Molecular Formula
C14H22N2O3
Molecular Formula
C14H22N2O3
Num Rotatable Bonds
8
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
152.642
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.86
Admet Ext Hepatotoxic
-13.8267
Admet Unknown Alog P98
0
Molecular Surface Area
302.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
84.58
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.311
Admet Ext Ppb Applicability#Md
8.85568
Fda Maximum Daily Dose (Fdamdd)
0.409
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2684
Admet Ext Ppb Applicability#Mdpvalue
0.99831
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
9.66177
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.175617
Quantitative Estimate Of Drug Likeness（Qed）
0.638