Drug Information

Drug ID:  NPD9053
Drug Name:  Sorbitol
Molecular Formula:  C6H14O6
Canonical SMILES:  OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O
Standard InCHI:  "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1"
Standard InCHIKey:  FBPFZTCFMRRESA-JGWLITMVSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9053

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC293908
High Similarity 1.0 NPC192065
High Similarity 1.0 NPC66052
High Similarity 1.0 NPC252553
High Similarity 1.0 NPC251656
High Similarity 1.0 NPC146631
High Similarity 1.0 NPC86412
High Similarity 1.0 NPC92507
High Similarity 1.0 NPC220724
High Similarity 1.0 NPC608455
High Similarity 1.0 NPC609530
High Similarity 0.9091 NPC248933
High Similarity 0.9091 NPC31981
High Similarity 0.9091 NPC557214
High Similarity 0.9091 NPC584813
High Similarity 0.9091 NPC610241
Intermediate Similarity 0.8182 NPC32920
Intermediate Similarity 0.8182 NPC197207
Intermediate Similarity 0.8182 NPC187058
Intermediate Similarity 0.8182 NPC182541
Intermediate Similarity 0.8182 NPC127074
Intermediate Similarity 0.8182 NPC149070
Intermediate Similarity 0.8182 NPC604579
Intermediate Similarity 0.8182 NPC611920
Intermediate Similarity 0.7692 NPC300547
Intermediate Similarity 0.7692 NPC168290
Intermediate Similarity 0.7692 NPC64703
Intermediate Similarity 0.7692 NPC204200
Intermediate Similarity 0.7692 NPC585877
Intermediate Similarity 0.75 NPC327569
Intermediate Similarity 0.75 NPC13990
Intermediate Similarity 0.75 NPC296071
Intermediate Similarity 0.7143 NPC66036
Remote Similarity 0.6364 NPC301586
Remote Similarity 0.6364 NPC57078
Remote Similarity 0.6364 NPC160772
Remote Similarity 0.6364 NPC317060
Remote Similarity 0.6364 NPC33415
Remote Similarity 0.6364 NPC225709
Remote Similarity 0.6364 NPC609617
Remote Similarity 0.6364 NPC610192
Remote Similarity 0.625 NPC324802
Remote Similarity 0.625 NPC570723
Remote Similarity 0.5882 NPC273659
Remote Similarity 0.5882 NPC133961
Remote Similarity 0.5882 NPC1050
Remote Similarity 0.5882 NPC275932
Remote Similarity 0.5882 NPC536487
Remote Similarity 0.5882 NPC542055
Remote Similarity 0.5882 NPC606151
Remote Similarity 0.5833 NPC324556
Remote Similarity 0.5833 NPC565245
Remote Similarity 0.5556 NPC536582
Remote Similarity 0.5455 NPC157340
Remote Similarity 0.5455 NPC262129
Remote Similarity 0.5455 NPC114270
Remote Similarity 0.5455 NPC181988
Remote Similarity 0.5455 NPC609584
Remote Similarity 0.5455 NPC611705
Remote Similarity 0.5294 NPC41862
Remote Similarity 0.5294 NPC310838
Remote Similarity 0.5294 NPC270088
Remote Similarity 0.5294 NPC67118
Remote Similarity 0.5294 NPC200137
Remote Similarity 0.5294 NPC59539
Remote Similarity 0.5294 NPC508179
Remote Similarity 0.5294 NPC547698
Remote Similarity 0.5294 NPC606052
Remote Similarity 0.5263 NPC53028
Remote Similarity 0.5263 NPC24219
Remote Similarity 0.5263 NPC135321
Remote Similarity 0.5263 NPC206012

Drug Structure

External Identifiers

TTD   DIB005046
DrugBank   DB01638
ChEMBL   CHEMBL1682
IUPHAR/BPS  
PharmaGKB   PA451455
KEGG Drug   D00096
PubChem CID   0
ChEBI   17924
CAS Number  50-70-4

Drug Properties

Molecular Weight  182.08
ALogP  -2.9402
MLogP  1.46
XLogP  -3.896
HDA  6
HBD  6
Rotatable Bonds  11
TPSA  121.38
RO5 Violation  1