Drug Information

Drug ID:  NPD2992
Drug Name:  Efinaconazole
Molecular Formula:  C18H22F2N4O
Canonical SMILES:  C=C1CCN(CC1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
Standard InCHI:  InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1
Standard InCHIKey:  NFEZZTICAUWDHU-RDTXWAMCSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2992

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 0.6933 NPC52764
Remote Similarity 0.649 NPC326232
Remote Similarity 0.6414 NPC292758
Remote Similarity 0.6414 NPC65855
Remote Similarity 0.6312 NPC228400
Remote Similarity 0.6312 NPC214200
Remote Similarity 0.6257 NPC469975
Remote Similarity 0.6115 NPC307020
Remote Similarity 0.6074 NPC267237
Remote Similarity 0.6027 NPC211551
Remote Similarity 0.6026 NPC273830
Remote Similarity 0.5988 NPC476989
Remote Similarity 0.5963 NPC469666
Remote Similarity 0.5959 NPC150254
Remote Similarity 0.5959 NPC304761
Remote Similarity 0.5959 NPC147000
Remote Similarity 0.5959 NPC226778
Remote Similarity 0.5952 NPC168861
Remote Similarity 0.5939 NPC9687
Remote Similarity 0.5939 NPC79465
Remote Similarity 0.5939 NPC151706
Remote Similarity 0.5939 NPC90194
Remote Similarity 0.5939 NPC474787
Remote Similarity 0.5939 NPC475318
Remote Similarity 0.5939 NPC475598
Remote Similarity 0.5939 NPC293377
Remote Similarity 0.5939 NPC273907
Remote Similarity 0.5939 NPC476102
Remote Similarity 0.5939 NPC260045
Remote Similarity 0.5939 NPC474855
Remote Similarity 0.5939 NPC76785
Remote Similarity 0.5939 NPC118099
Remote Similarity 0.5939 NPC474811
Remote Similarity 0.5939 NPC49577
Remote Similarity 0.5928 NPC214988
Remote Similarity 0.5926 NPC226662
Remote Similarity 0.5916 NPC472289
Remote Similarity 0.5906 NPC311658
Remote Similarity 0.5897 NPC470787
Remote Similarity 0.5897 NPC472540
Remote Similarity 0.5897 NPC472539
Remote Similarity 0.5886 NPC109151
Remote Similarity 0.5867 NPC472541
Remote Similarity 0.5867 NPC472542
Remote Similarity 0.5847 NPC164664
Remote Similarity 0.5844 NPC317254
Remote Similarity 0.5839 NPC65310
Remote Similarity 0.5823 NPC316896
Remote Similarity 0.5822 NPC327226
Remote Similarity 0.5814 NPC16188
Remote Similarity 0.5813 NPC285394
Remote Similarity 0.581 NPC471122
Remote Similarity 0.5808 NPC237227
Remote Similarity 0.5806 NPC82963
Remote Similarity 0.5801 NPC475998
Remote Similarity 0.5793 NPC259665
Remote Similarity 0.5793 NPC89769
Remote Similarity 0.5793 NPC126859
Remote Similarity 0.5784 NPC475532
Remote Similarity 0.5781 NPC254762
Remote Similarity 0.5779 NPC118202
Remote Similarity 0.5769 NPC38458
Remote Similarity 0.5769 NPC311737
Remote Similarity 0.5767 NPC66177
Remote Similarity 0.5767 NPC268763
Remote Similarity 0.5767 NPC8305
Remote Similarity 0.5765 NPC280638
Remote Similarity 0.5764 NPC33168
Remote Similarity 0.5762 NPC24777
Remote Similarity 0.5753 NPC17698
Remote Similarity 0.5753 NPC165285
Remote Similarity 0.575 NPC54537
Remote Similarity 0.5746 NPC59779
Remote Similarity 0.5746 NPC124542
Remote Similarity 0.5746 NPC471177
Remote Similarity 0.5724 NPC164514
Remote Similarity 0.5724 NPC226096
Remote Similarity 0.5724 NPC108606
Remote Similarity 0.5724 NPC290515
Remote Similarity 0.5724 NPC303611
Remote Similarity 0.5723 NPC3202
Remote Similarity 0.5714 NPC473491
Remote Similarity 0.5707 NPC129486
Remote Similarity 0.5707 NPC280022
Remote Similarity 0.5705 NPC470544
Remote Similarity 0.57 NPC471603
Remote Similarity 0.5696 NPC283760
Remote Similarity 0.5694 NPC25565
Remote Similarity 0.5694 NPC62995
Remote Similarity 0.5689 NPC132847
Remote Similarity 0.5687 NPC252878
Remote Similarity 0.5687 NPC317474
Remote Similarity 0.5687 NPC213126
Remote Similarity 0.5687 NPC291027
Remote Similarity 0.5687 NPC84281
Remote Similarity 0.5687 NPC169485
Remote Similarity 0.5686 NPC269340
Remote Similarity 0.5683 NPC471124
Remote Similarity 0.5682 NPC233702
Remote Similarity 0.568 NPC242159
Remote Similarity 0.568 NPC313694
Remote Similarity 0.5679 NPC171372
Remote Similarity 0.5669 NPC470545
Remote Similarity 0.5665 NPC314114
Remote Similarity 0.5663 NPC257390
Remote Similarity 0.566 NPC476990
Remote Similarity 0.5655 NPC473501
Remote Similarity 0.5655 NPC311242
Remote Similarity 0.5655 NPC475439
Remote Similarity 0.5652 NPC46427
Remote Similarity 0.5652 NPC242923
Remote Similarity 0.565 NPC202198
Remote Similarity 0.5647 NPC48202
Remote Similarity 0.5646 NPC289381
Remote Similarity 0.5646 NPC316797
Remote Similarity 0.5646 NPC155847
Remote Similarity 0.5645 NPC476688
Remote Similarity 0.5645 NPC476686
Remote Similarity 0.5645 NPC158129
Remote Similarity 0.5645 NPC105758
Remote Similarity 0.5644 NPC477937
Remote Similarity 0.5638 NPC203754
Remote Similarity 0.5638 NPC150048
Remote Similarity 0.5636 NPC124802
Remote Similarity 0.5636 NPC69496
Remote Similarity 0.5635 NPC469243
Remote Similarity 0.5633 NPC470546
Remote Similarity 0.5625 NPC161972
Remote Similarity 0.5625 NPC303045
Remote Similarity 0.5625 NPC202521
Remote Similarity 0.5622 NPC278874
Remote Similarity 0.5621 NPC474149
Remote Similarity 0.5613 NPC250178
Remote Similarity 0.5613 NPC474544
Remote Similarity 0.5613 NPC1986
Remote Similarity 0.5604 NPC73655

Drug Structure

External Identifiers

TTD   DIB013203
DrugBank   DB09040
ChEMBL   CHEMBL2103877
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D10021
PubChem CID  
ChEBI   82718
CAS Number  164650-44-6

Drug Properties

Molecular Weight  348.18
ALogP  1.2994
MLogP  2.67
XLogP  2.014
HDA  5
HBD  1
Rotatable Bonds  9
TPSA  54.18
RO5 Violation  0