Natural Product: NPC272307

Natural Product ID:  NPC272307
Common Name:   2-Propan-2-Yloxyethanol
IUPAC Name:   2-propan-2-yloxyethanol
Synonyms:  
Molecular Formula:   C5H12O2
Standard InCHIKey:  HCGFUIQPSOCUHI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3
Canonical SMILES:  OCCOC(C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*
NPO7727 Momordicae fructus NA NA NA TCMSP*
NPO7255 Pterocarpus indicus Species Fabaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 76958.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 436.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1096.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3889.5 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC272307 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.92 High Similarity NPC304786
0.8846 High Similarity NPC128335
0.88 High Similarity NPC318912
0.88 High Similarity NPC237965
0.8462 Intermediate Similarity NPC140389
0.8214 Intermediate Similarity NPC238135
0.8148 Intermediate Similarity NPC317724
0.8077 Intermediate Similarity NPC114270
0.7576 Intermediate Similarity NPC313405
0.7576 Intermediate Similarity NPC24967
0.7576 Intermediate Similarity NPC103612
0.75 Intermediate Similarity NPC230452
0.75 Intermediate Similarity NPC227267
0.75 Intermediate Similarity NPC329496
0.7407 Intermediate Similarity NPC157340
0.7308 Intermediate Similarity NPC299484
0.7273 Intermediate Similarity NPC325165
0.7241 Intermediate Similarity NPC320326
0.72 Intermediate Similarity NPC43196
0.72 Intermediate Similarity NPC163707
0.7143 Intermediate Similarity NPC88887
0.7037 Intermediate Similarity NPC39977
0.7 Intermediate Similarity NPC301586
0.7 Intermediate Similarity NPC33415
0.7 Intermediate Similarity NPC88135
0.6786 Remote Similarity NPC245688
0.6552 Remote Similarity NPC232554
0.6552 Remote Similarity NPC190797
0.64 Remote Similarity NPC149567
0.6364 Remote Similarity NPC182541
0.6364 Remote Similarity NPC317060
0.6364 Remote Similarity NPC187058
0.6364 Remote Similarity NPC197207
0.6364 Remote Similarity NPC127074
0.6364 Remote Similarity NPC281883
0.6364 Remote Similarity NPC149070
0.6333 Remote Similarity NPC127134
0.6333 Remote Similarity NPC560
0.6316 Remote Similarity NPC266553
0.6296 Remote Similarity NPC321400
0.6296 Remote Similarity NPC294703
0.625 Remote Similarity NPC270334
0.6216 Remote Similarity NPC473991
0.6216 Remote Similarity NPC197039
0.6207 Remote Similarity NPC94144
0.6207 Remote Similarity NPC87529
0.6154 Remote Similarity NPC311000
0.6111 Remote Similarity NPC5505
0.6071 Remote Similarity NPC219266
0.6071 Remote Similarity NPC110344
0.6071 Remote Similarity NPC88839
0.6 Remote Similarity NPC134252
0.6 Remote Similarity NPC298699
0.6 Remote Similarity NPC86191
0.6 Remote Similarity NPC291502
0.6 Remote Similarity NPC35155
0.6 Remote Similarity NPC213159
0.6 Remote Similarity NPC320189
0.6 Remote Similarity NPC317182
0.5938 Remote Similarity NPC159845
0.5938 Remote Similarity NPC52362
0.5926 Remote Similarity NPC236761
0.5897 Remote Similarity NPC152008
0.5882 Remote Similarity NPC266566
0.5882 Remote Similarity NPC31433
0.5882 Remote Similarity NPC307739
0.5882 Remote Similarity NPC76217
0.5882 Remote Similarity NPC321170
0.5862 Remote Similarity NPC52403
0.5854 Remote Similarity NPC70756
0.5854 Remote Similarity NPC320240
0.5854 Remote Similarity NPC29721
0.5833 Remote Similarity NPC86412
0.5833 Remote Similarity NPC293908
0.5833 Remote Similarity NPC192065
0.5833 Remote Similarity NPC66052
0.5833 Remote Similarity NPC325034
0.5814 Remote Similarity NPC8597
0.5814 Remote Similarity NPC277475
0.5814 Remote Similarity NPC230789
0.5814 Remote Similarity NPC321087
0.5814 Remote Similarity NPC252918
0.5806 Remote Similarity NPC252154
0.5758 Remote Similarity NPC110884
0.5714 Remote Similarity NPC207656
0.5714 Remote Similarity NPC61373
0.5714 Remote Similarity NPC62014
0.5714 Remote Similarity NPC107091
0.5682 Remote Similarity NPC14144
0.5667 Remote Similarity NPC199270
0.5667 Remote Similarity NPC256186
0.5667 Remote Similarity NPC110107
0.5667 Remote Similarity NPC23071
0.5641 Remote Similarity NPC222792
0.5641 Remote Similarity NPC316217
0.56 Remote Similarity NPC2724

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC272307 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8077 Intermediate Similarity NPD8225 Phase 3
0.7407 Intermediate Similarity NPD8226 Approved
0.72 Intermediate Similarity NPD8224 Approved
0.7 Intermediate Similarity NPD8549 Clinical (unspecified phase)
0.6579 Remote Similarity NPD8967 Approved
0.64 Remote Similarity NPD7374 Approved
0.6364 Remote Similarity NPD9636 Phase 2
0.6364 Remote Similarity NPD8814 Phase 3
0.6333 Remote Similarity NPD8989 Approved
0.6154 Remote Similarity NPD8223 Approved
0.6061 Remote Similarity NPD54 Approved
0.6061 Remote Similarity NPD901 Approved
0.6061 Remote Similarity NPD55 Approved
0.6061 Remote Similarity NPD8206 Approved
0.6061 Remote Similarity NPD8204 Approved
0.6061 Remote Similarity NPD8203 Approved
0.6 Remote Similarity NPD8788 Approved
0.6 Remote Similarity NPD8547 Phase 2
0.6 Remote Similarity NPD8957 Approved
0.5897 Remote Similarity NPD7536 Approved
0.5882 Remote Similarity NPD8237 Approved
0.5882 Remote Similarity NPD8205 Approved
0.5882 Remote Similarity NPD8202 Approved
0.5854 Remote Similarity NPD9006 Approved
0.5833 Remote Similarity NPD9052 Approved
0.5833 Remote Similarity NPD9053 Approved
0.5833 Remote Similarity NPD9051 Approved
0.5714 Remote Similarity NPD9218 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9219 Approved
0.5641 Remote Similarity NPD9055 Approved
0.5641 Remote Similarity NPD9056 Approved
0.561 Remote Similarity NPD8958 Phase 2

Structure

External Identifiers

PubChem CID   7996
ChEMBL   CHEMBL3187409
ZINC  

Physicochemical Properties

Molecular Weight:  104.08
ALogP:  -0.539
MLogP:  1.79
XLogP:  0.194
# Rotatable Bonds:  6
Polar Surface Area:  29.46
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  7

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs