Drug Information

Drug ID:  NPD8224
Drug Name:  Isopropyl Alcohol
Molecular Formula:  C3H8O
Canonical SMILES:  CC(O)C
Standard InCHI:  InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
Standard InCHIKey:  KFZMGEQAYNKOFK-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8224

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC163707
High Similarity 0.9 NPC299484
High Similarity 0.8571 NPC39977
Intermediate Similarity 0.8421 NPC311000
Intermediate Similarity 0.8182 NPC245688
Intermediate Similarity 0.8182 NPC114270
Intermediate Similarity 0.7826 NPC88887
Intermediate Similarity 0.7826 NPC232554
Intermediate Similarity 0.7826 NPC190797
Intermediate Similarity 0.7826 NPC140389
Intermediate Similarity 0.7778 NPC2724
Intermediate Similarity 0.7619 NPC294703
Intermediate Similarity 0.75 NPC560
Intermediate Similarity 0.7391 NPC157340
Intermediate Similarity 0.7273 NPC88839
Intermediate Similarity 0.7273 NPC110344
Intermediate Similarity 0.72 NPC272307
Intermediate Similarity 0.7143 NPC236761
Intermediate Similarity 0.7083 NPC272690
Remote Similarity 0.6957 NPC52403
Remote Similarity 0.6923 NPC52362
Remote Similarity 0.6923 NPC159845
Remote Similarity 0.68 NPC252154
Remote Similarity 0.6667 NPC87529
Remote Similarity 0.6667 NPC23071
Remote Similarity 0.6667 NPC256186
Remote Similarity 0.6667 NPC34153
Remote Similarity 0.6667 NPC152773
Remote Similarity 0.6667 NPC110884
Remote Similarity 0.6667 NPC94144
Remote Similarity 0.6667 NPC270334
Remote Similarity 0.6538 NPC320326
Remote Similarity 0.6522 NPC219266
Remote Similarity 0.6429 NPC141902
Remote Similarity 0.64 NPC304786
Remote Similarity 0.64 NPC275462
Remote Similarity 0.6296 NPC33415
Remote Similarity 0.6296 NPC325345
Remote Similarity 0.6296 NPC301586
Remote Similarity 0.6207 NPC122962
Remote Similarity 0.619 NPC149567
Remote Similarity 0.6154 NPC128335
Remote Similarity 0.6087 NPC106054
Remote Similarity 0.6 NPC66124
Remote Similarity 0.6 NPC318912
Remote Similarity 0.6 NPC193062
Remote Similarity 0.6 NPC1748
Remote Similarity 0.6 NPC319034
Remote Similarity 0.6 NPC237965
Remote Similarity 0.6 NPC199270
Remote Similarity 0.6 NPC317406
Remote Similarity 0.6 NPC72324
Remote Similarity 0.5926 NPC39869
Remote Similarity 0.5926 NPC276332
Remote Similarity 0.5909 NPC328688
Remote Similarity 0.5806 NPC81989
Remote Similarity 0.5769 NPC35155
Remote Similarity 0.5769 NPC82694
Remote Similarity 0.5769 NPC213764
Remote Similarity 0.5714 NPC238135
Remote Similarity 0.5714 NPC279895
Remote Similarity 0.5714 NPC223195
Remote Similarity 0.5714 NPC261397
Remote Similarity 0.5667 NPC182541
Remote Similarity 0.5667 NPC197207
Remote Similarity 0.5667 NPC187058
Remote Similarity 0.5667 NPC266566
Remote Similarity 0.5667 NPC317060
Remote Similarity 0.5667 NPC321170
Remote Similarity 0.5667 NPC307739
Remote Similarity 0.5667 NPC267243
Remote Similarity 0.5667 NPC76217
Remote Similarity 0.5667 NPC127074
Remote Similarity 0.5667 NPC31433
Remote Similarity 0.5667 NPC149070
Remote Similarity 0.5625 NPC168052
Remote Similarity 0.5625 NPC97967
Remote Similarity 0.5625 NPC250870
Remote Similarity 0.5625 NPC325165
Remote Similarity 0.5625 NPC191084

Drug Structure

External Identifiers

TTD  
DrugBank   DB02325
ChEMBL   CHEMBL582
IUPHAR/BPS  
PharmaGKB   PA450117
KEGG Drug   D00137
PubChem CID  
ChEBI   17824
CAS Number  67-63-0

Drug Properties

Molecular Weight  60.06
ALogP  -0.4081
MLogP  1.68
XLogP  0.384
HDA  1
HBD  1
Rotatable Bonds  3
TPSA  20.23
RO5 Violation  0