Drug Information

Drug ID:  NPD9380
Drug Name:  
Molecular Formula:  C8H11NO2
Canonical SMILES:  NCC(c1ccc(cc1)O)O
Standard InCHI:  "InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2"
Standard InCHIKey:  QHGUCRYDKWKLMG-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9380

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 NPC290566
High Similarity 1.0 NPC145638
High Similarity 1.0 NPC602477
High Similarity 1.0 NPC609790
High Similarity 1.0 NPC611792
Intermediate Similarity 0.7143 NPC124830
Intermediate Similarity 0.7143 NPC213
Intermediate Similarity 0.7143 NPC10286
Intermediate Similarity 0.7143 NPC604424
Intermediate Similarity 0.7143 NPC609563
Remote Similarity 0.6429 NPC118522
Remote Similarity 0.6429 NPC115627
Remote Similarity 0.6429 NPC169207
Remote Similarity 0.6429 NPC599811
Remote Similarity 0.6429 NPC602688
Remote Similarity 0.64 NPC319088
Remote Similarity 0.6154 NPC215351
Remote Similarity 0.6154 NPC20142
Remote Similarity 0.6154 NPC136407
Remote Similarity 0.5926 NPC55254
Remote Similarity 0.5926 NPC567079
Remote Similarity 0.5714 NPC282434
Remote Similarity 0.5714 NPC313650
Remote Similarity 0.5517 NPC145635
Remote Similarity 0.5517 NPC61986
Remote Similarity 0.5357 NPC125732
Remote Similarity 0.5357 NPC611220
Remote Similarity 0.5333 NPC152600
Remote Similarity 0.5333 NPC181664
Remote Similarity 0.5161 NPC58628
Remote Similarity 0.5161 NPC95024
Remote Similarity 0.5143 NPC326599
Remote Similarity 0.5143 NPC329595
Remote Similarity 0.5143 NPC557138

Drug Structure

External Identifiers

TTD   DCL000184
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   4581
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  153.08
ALogP  -1.7093
MLogP  2.01
XLogP  0.074
HDA  2
HBD  3
Rotatable Bonds  5
TPSA  66.48
RO5 Violation  0