Drug Information

Drug ID:  NPD317
Drug Name:  
Molecular Formula:  C10H15NO2
Canonical SMILES:  CNC(C(c1ccc(cc1)O)O)C
Standard InCHI:  "InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3"
Standard InCHIKey:  OXFGTKPPFSCSMA-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD317

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
Remote Similarity 0.6452 NPC147000
Remote Similarity 0.6452 NPC226778
Remote Similarity 0.6452 NPC304078
Remote Similarity 0.6452 NPC304761
Remote Similarity 0.6452 NPC286400
Remote Similarity 0.6452 NPC599866
Remote Similarity 0.6452 NPC606653
Remote Similarity 0.6452 NPC607075
Remote Similarity 0.6452 NPC611822
Remote Similarity 0.625 NPC150254
Remote Similarity 0.5862 NPC319088
Remote Similarity 0.5588 NPC124830
Remote Similarity 0.5588 NPC213
Remote Similarity 0.5588 NPC10286
Remote Similarity 0.5588 NPC604424
Remote Similarity 0.5588 NPC609563
Remote Similarity 0.5312 NPC290566
Remote Similarity 0.5312 NPC145638
Remote Similarity 0.5312 NPC282434
Remote Similarity 0.5312 NPC313650
Remote Similarity 0.5312 NPC602477
Remote Similarity 0.5312 NPC609790
Remote Similarity 0.5312 NPC611792

Drug Structure

External Identifiers

TTD   DIB009669
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  181.11
ALogP  -1.2882
MLogP  2.23
XLogP  0.924
HDA  2
HBD  3
Rotatable Bonds  7
TPSA  52.49
RO5 Violation  0