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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44718
- Core Entity Id
- 87729
- Source Entity Count
- 1
- Preferred Name
- fluoxetine
- Name En
- Pubchem Id
- 1548968
- Smiles Canonical
- CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
- Molecular Formula
- C17H18F3NO
- Molecular Weight
- 309.3260
- Inchikey
- RTHCYVBBDHJXIQ-INIZCTEOSA-N
- Inchi
- InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0330
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 21.2600
- Molecular Volume
- 246.2700
- Alogp
- 4.0330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
fluoxetine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
fluoxetine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Salvia spp
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
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
丹蔘(鼠尾草)Salvia spp8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN016018
Etcm Ingredient
fluoxetine
Itcmdb Generated
ITX-INGREDIENT-047D68D44DDCITX-INGREDIENT-A0D834D58642
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32217
Jx
2.05549
Jy
2.15601
Bic
0.68386
Cic
1.13725
Phi
5.5746
Sic
0.74497
Log D
2.842
Sc 0
22
Sc 1
23
Sc 2
31
Alog P
4.033
Chi 0
16.0018
Chi 1
10.5033
Chi 2
9.61977
Pmi X
134.941
Energy
39.38
Sc 3 C
8
Sc 3 P
36
Smiles
c1(C(F)(F)F)c([H])c([H])c(O[C@@]([H])(C([H])([H])C([H])([H])N([H])C([H])([H])[H])c(c([H])c([H])c([H])c2[H])c2[H])c([H])c1[H]
Zagreb
108
37 Flag
37
Chi 3 C
2.04782
Chi 3 P
6.95254
Chi V 0
12.2299
Chi V 1
7.0393
Chi V 2
4.93154
C Count
17
Kappa 1
18.3403
Kappa 2
8.74089
Kappa 3
5.86419
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
80.367
Chi 3 Ch
0
Dipole X
12.6026
Dipole Y
-5.74072
Dipole Z
-1.4925
Iac Mean
1.58941
Is Chiral
0
Tcm Name
丹蔘(鼠尾草)
Admet Bbb
0.748
Chi V 3 C
0.46507
Chi V 3 P
3.28786
Es Sum D O
0
Es Sum T N
0
E Adj Equ
275.749
E Adj Mag
369.16
Hba Count
1
Hbd Count
1
Iac Total
63.5767
Jurs Rasa
0.92522
Jurs Rncg
0.2038
Jurs Rncs
2.40203
Jurs Rpcg
0.65218
Jurs Rpcs
0.31504
Jurs Rpsa
0.07477
Jurs Sasa
506.313
Jurs Tasa
468.454
Jurs Tpsa
37.8592
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
75.7158
Shadow Xz
62.7233
Shadow Yz
36.1201
Shadow Nu
2.61631
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/fluoxetine.mol2
Chi V 3 Ch
0
Dipole Mag
13.9287
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
5.862
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5193
Kappa 2 Am
7.42411
Kappa 3 Am
4.84435
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
14.432
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.752
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
3.053
Es Sum Sss N
0
Jurs Dpsa 1
-476.847
Jurs Dpsa 3
46.3016
Jurs Fnsa 1
0.9709
Jurs Fnsa 2
-1.61076
Jurs Fnsa 3
-0.0888
Jurs Fpsa 1
0.02909
Jurs Fpsa 2
0.01855
Jurs Fpsa 3
0.00265
Jurs Pnsa 1
491.58
Jurs Pnsa 2
-815.548
Jurs Pnsa 3
-44.958
Jurs Ppsa 1
14.7331
Jurs Ppsa 3
1.34359
Jurs Wnsa 1
248.893
Jurs Wnsa 2
-412.922
Jurs Wnsa 3
-22.7628
Jurs Wpsa 1
7.45955
Jurs Wpsa 3
0.68027
Num Pi Bonds
0
Tcm Name En
Salvia spp
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
21.74
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
1.473
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.204
Es Sum Sss Nh
0
Es Sum Ssss C
-4.33
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
4.033
Admet Ext Ppb
15.0216
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
3.07374
Shadow Xyfrac
0.56768
Shadow Xzfrac
0.67692
Shadow Yzfrac
0.70852
Strain Energy
36.78
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
309.134
Molecular Sasa
515.587
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5701
Shadow Ylength
8.56628
Shadow Zlength
5.95113
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
0
Molecular Savol
452.342
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
17.3154
Admet Solubility
-4.92
Minimized Energy
2.6
Molecular Weight
309.130
Molecular Volume
246.27
Molecular Weight
309.326
Num Macro Chains
0
Molecular Formula
C17H18F3NO
Molecular Formula
C17H18F3NO
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
37.7694
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.922
Admet Ext Hepatotoxic
-9.84612
Admet Unknown Alog P98
0
Molecular Surface Area
315.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
21.26
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.073
Admet Ext Ppb Applicability#Md
8.67499
Fda Maximum Daily Dose (Fdamdd)
0.915
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.98569
Admet Ext Ppb Applicability#Mdpvalue
0.999305
Molecular Fractional Polar Surface Area
0.067
Admet Ext Hepatotoxic Applicability#Md
9.48083
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.776876
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.23878
Quantitative Estimate Of Drug Likeness（Qed）
0.852