Drug Information

Drug ID:  NPD9620
Drug Name:  
Molecular Formula:  C9H13NO3
Canonical SMILES:  CNCC(c1ccc(c(c1)O)O)O
Standard InCHI:  "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3"
Standard InCHIKey:  UCTWMZQNUQWSLP-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9620

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 NPC323775
High Similarity 1.0 NPC236347
High Similarity 1.0 NPC599888
High Similarity 1.0 NPC611709
Intermediate Similarity 0.7353 NPC483291
Intermediate Similarity 0.7353 NPC611998
Intermediate Similarity 0.7333 NPC118522
Intermediate Similarity 0.7333 NPC115627
Intermediate Similarity 0.7333 NPC169207
Intermediate Similarity 0.7333 NPC599811
Intermediate Similarity 0.7333 NPC602688
Remote Similarity 0.6875 NPC124830
Remote Similarity 0.6875 NPC213
Remote Similarity 0.6875 NPC10286
Remote Similarity 0.6875 NPC604424
Remote Similarity 0.6875 NPC609563
Remote Similarity 0.6765 NPC137096
Remote Similarity 0.6765 NPC612014
Remote Similarity 0.55 NPC141126
Remote Similarity 0.5455 NPC84225
Remote Similarity 0.5455 NPC327226
Remote Similarity 0.5455 NPC503351
Remote Similarity 0.5366 NPC302468
Remote Similarity 0.5366 NPC321199
Remote Similarity 0.5143 NPC325793

Drug Structure

External Identifiers

TTD   DAP000066
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   838
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  183.09
ALogP  -1.7378
MLogP  2.01
XLogP  -0.07
HDA  2
HBD  4
Rotatable Bonds  7
TPSA  72.72
RO5 Violation  0