Drug Information

Drug ID:  NPD860
Drug Name:  cobalt chelate complex (keratoconjunctivitis/keratitis), OPKO
Molecular Formula:  C12H20N2O2
Canonical SMILES:  C/C(=NCC/N=C(/C=C(/C)[O-])C)/C=C(/C)[O-]
Standard InCHI:  InChI=1S/C12H20N2O2/c1-9(7-11(3)15)13-5-6-14-10(2)8-12(4)16/h7-8,15-16H,5-6H2,1-4H3/p-2/b11-7-,12-8-,13-9+,14-10+
Standard InCHIKey:  JDMZLGCGEHFWPX-DUKOTNSLSA-L
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD860

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
Remote Similarity 0.6727 NPC246519
Remote Similarity 0.6727 NPC269800
Remote Similarity 0.6727 NPC44193
Remote Similarity 0.6727 NPC132669
Remote Similarity 0.6727 NPC14234
Remote Similarity 0.6727 NPC184014
Remote Similarity 0.6604 NPC307435
Remote Similarity 0.6604 NPC267692
Remote Similarity 0.6481 NPC243539
Remote Similarity 0.6481 NPC304223
Remote Similarity 0.6481 NPC145032
Remote Similarity 0.6481 NPC267340
Remote Similarity 0.6481 NPC54542
Remote Similarity 0.6379 NPC245650
Remote Similarity 0.6364 NPC195986
Remote Similarity 0.625 NPC303672
Remote Similarity 0.625 NPC119655
Remote Similarity 0.6167 NPC150505
Remote Similarity 0.6167 NPC312826
Remote Similarity 0.6167 NPC74617
Remote Similarity 0.6154 NPC299114
Remote Similarity 0.614 NPC167759
Remote Similarity 0.614 NPC13011
Remote Similarity 0.614 NPC56028
Remote Similarity 0.614 NPC123669
Remote Similarity 0.614 NPC163912
Remote Similarity 0.614 NPC305288
Remote Similarity 0.614 NPC124382
Remote Similarity 0.6078 NPC86121
Remote Similarity 0.6066 NPC6795
Remote Similarity 0.6034 NPC297020
Remote Similarity 0.6034 NPC273023
Remote Similarity 0.6034 NPC242930
Remote Similarity 0.6034 NPC471992
Remote Similarity 0.6034 NPC471991
Remote Similarity 0.5968 NPC273614
Remote Similarity 0.5932 NPC477049
Remote Similarity 0.5932 NPC104138
Remote Similarity 0.5932 NPC306420
Remote Similarity 0.5932 NPC24216
Remote Similarity 0.5932 NPC261158
Remote Similarity 0.5873 NPC471023
Remote Similarity 0.5873 NPC477106
Remote Similarity 0.5873 NPC77891
Remote Similarity 0.5846 NPC315141
Remote Similarity 0.5846 NPC129995
Remote Similarity 0.5781 NPC253468
Remote Similarity 0.5781 NPC235311
Remote Similarity 0.5769 NPC470439
Remote Similarity 0.5738 NPC325734
Remote Similarity 0.5738 NPC321030
Remote Similarity 0.5714 NPC324077
Remote Similarity 0.5714 NPC29468
Remote Similarity 0.5692 NPC477525
Remote Similarity 0.5645 NPC326524
Remote Similarity 0.5645 NPC329003
Remote Similarity 0.5645 NPC325550
Remote Similarity 0.5606 NPC187315

Drug Structure

External Identifiers

TTD   DIB010769
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  222.14
ALogP  -1.4972
MLogP  2.34
XLogP  0.952
HDA  4
HBD  0
Rotatable Bonds  11
TPSA  70.84
RO5 Violation  0