Drug Information

Drug ID:  NPD4234
Drug Name:  Carbetapentane
Molecular Formula:  C20H31NO3
Canonical SMILES:  CCN(CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC
Standard InCHI:  InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
Standard InCHIKey:  CFJMRBQWBDQYMK-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4234

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
High Similarity 0.8532 NPC158854
Intermediate Similarity 0.7822 NPC294134
Intermediate Similarity 0.7692 NPC9822
Intermediate Similarity 0.7624 NPC288903
Intermediate Similarity 0.7623 NPC213126
Intermediate Similarity 0.7623 NPC317474
Intermediate Similarity 0.7623 NPC291027
Intermediate Similarity 0.7623 NPC169485
Intermediate Similarity 0.7623 NPC84281
Intermediate Similarity 0.7615 NPC322598
Intermediate Similarity 0.7581 NPC474847
Intermediate Similarity 0.7525 NPC323103
Intermediate Similarity 0.7522 NPC476198
Intermediate Similarity 0.748 NPC69496
Intermediate Similarity 0.7451 NPC270507
Intermediate Similarity 0.7442 NPC245836
Intermediate Similarity 0.7442 NPC233910
Intermediate Similarity 0.7381 NPC65310
Intermediate Similarity 0.7353 NPC103387
Intermediate Similarity 0.7333 NPC322387
Intermediate Similarity 0.7327 NPC121800
Intermediate Similarity 0.729 NPC70940
Intermediate Similarity 0.729 NPC86670
Intermediate Similarity 0.729 NPC84288
Intermediate Similarity 0.729 NPC274455
Intermediate Similarity 0.7232 NPC7435
Intermediate Similarity 0.7228 NPC170484
Intermediate Similarity 0.7207 NPC226041
Intermediate Similarity 0.7207 NPC270654
Intermediate Similarity 0.7179 NPC469636
Intermediate Similarity 0.7168 NPC473325
Intermediate Similarity 0.7168 NPC316797
Intermediate Similarity 0.713 NPC19136
Intermediate Similarity 0.7115 NPC44830
Intermediate Similarity 0.7115 NPC285773
Intermediate Similarity 0.7103 NPC329064
Intermediate Similarity 0.708 NPC221825
Intermediate Similarity 0.7064 NPC86987
Intermediate Similarity 0.7063 NPC26285
Intermediate Similarity 0.7043 NPC160382
Intermediate Similarity 0.704 NPC190663
Intermediate Similarity 0.704 NPC80150
Intermediate Similarity 0.7016 NPC310467
Intermediate Similarity 0.7009 NPC329705
Intermediate Similarity 0.7009 NPC142326
Intermediate Similarity 0.7009 NPC94751
Intermediate Similarity 0.7009 NPC474111
Remote Similarity 0.6991 NPC35448
Remote Similarity 0.6991 NPC78701
Remote Similarity 0.6981 NPC475710
Remote Similarity 0.6978 NPC145113
Remote Similarity 0.6977 NPC136453
Remote Similarity 0.6975 NPC174099
Remote Similarity 0.6964 NPC261947
Remote Similarity 0.6949 NPC249811
Remote Similarity 0.6935 NPC169328
Remote Similarity 0.693 NPC12730
Remote Similarity 0.693 NPC146351
Remote Similarity 0.6929 NPC160493
Remote Similarity 0.6923 NPC67043
Remote Similarity 0.6923 NPC89923
Remote Similarity 0.6923 NPC71933
Remote Similarity 0.6923 NPC269457
Remote Similarity 0.6923 NPC105114
Remote Similarity 0.6923 NPC239990
Remote Similarity 0.6923 NPC152850
Remote Similarity 0.6917 NPC313663
Remote Similarity 0.6909 NPC317645
Remote Similarity 0.6903 NPC249912
Remote Similarity 0.6903 NPC276775
Remote Similarity 0.6903 NPC92754
Remote Similarity 0.6897 NPC301943
Remote Similarity 0.6897 NPC474365
Remote Similarity 0.6891 NPC17417
Remote Similarity 0.6891 NPC10251
Remote Similarity 0.6891 NPC83628
Remote Similarity 0.6891 NPC281604
Remote Similarity 0.6891 NPC474364
Remote Similarity 0.6891 NPC265407
Remote Similarity 0.6885 NPC307651
Remote Similarity 0.6881 NPC220893
Remote Similarity 0.6881 NPC231591
Remote Similarity 0.688 NPC237420
Remote Similarity 0.687 NPC264728
Remote Similarity 0.686 NPC270699
Remote Similarity 0.686 NPC82899
Remote Similarity 0.6852 NPC89377
Remote Similarity 0.6842 NPC246913
Remote Similarity 0.6842 NPC225060
Remote Similarity 0.6838 NPC269644
Remote Similarity 0.6833 NPC251854
Remote Similarity 0.6833 NPC214067
Remote Similarity 0.6833 NPC196246
Remote Similarity 0.6833 NPC93084
Remote Similarity 0.6827 NPC127343
Remote Similarity 0.6818 NPC258627
Remote Similarity 0.6812 NPC161069
Remote Similarity 0.6807 NPC56493
Remote Similarity 0.6803 NPC469547
Remote Similarity 0.6803 NPC128368
Remote Similarity 0.6783 NPC476042
Remote Similarity 0.6783 NPC325497
Remote Similarity 0.6777 NPC1082
Remote Similarity 0.6777 NPC305912
Remote Similarity 0.6772 NPC476183
Remote Similarity 0.6769 NPC4974
Remote Similarity 0.6767 NPC157311
Remote Similarity 0.6765 NPC127741
Remote Similarity 0.6754 NPC324569
Remote Similarity 0.6754 NPC122493
Remote Similarity 0.6754 NPC293628
Remote Similarity 0.6754 NPC10781
Remote Similarity 0.6752 NPC89886
Remote Similarity 0.6744 NPC472703
Remote Similarity 0.6742 NPC165726
Remote Similarity 0.6742 NPC213969
Remote Similarity 0.6742 NPC472707
Remote Similarity 0.6726 NPC172925
Remote Similarity 0.6726 NPC130398
Remote Similarity 0.6724 NPC133809
Remote Similarity 0.6724 NPC42211
Remote Similarity 0.6724 NPC128248
Remote Similarity 0.6724 NPC136810
Remote Similarity 0.6724 NPC225079
Remote Similarity 0.6724 NPC70624
Remote Similarity 0.6723 NPC85560
Remote Similarity 0.6723 NPC244933
Remote Similarity 0.6723 NPC119271
Remote Similarity 0.6721 NPC269340
Remote Similarity 0.6719 NPC50872
Remote Similarity 0.6719 NPC476184
Remote Similarity 0.6719 NPC476281
Remote Similarity 0.6716 NPC44805
Remote Similarity 0.6716 NPC8761
Remote Similarity 0.6715 NPC281104
Remote Similarity 0.6714 NPC5620
Remote Similarity 0.6698 NPC230068
Remote Similarity 0.6696 NPC160548
Remote Similarity 0.6696 NPC271475
Remote Similarity 0.6696 NPC175852
Remote Similarity 0.6696 NPC210529
Remote Similarity 0.6696 NPC120393
Remote Similarity 0.6693 NPC204784
Remote Similarity 0.6692 NPC472704
Remote Similarity 0.6667 NPC240108
Remote Similarity 0.6667 NPC95965
Remote Similarity 0.6667 NPC213156
Remote Similarity 0.6667 NPC156648
Remote Similarity 0.6667 NPC112903
Remote Similarity 0.6667 NPC474112
Remote Similarity 0.6667 NPC45794
Remote Similarity 0.6667 NPC469893
Remote Similarity 0.6667 NPC162104
Remote Similarity 0.6667 NPC58616
Remote Similarity 0.6643 NPC475128
Remote Similarity 0.6642 NPC122504
Remote Similarity 0.6642 NPC3450
Remote Similarity 0.6642 NPC475508
Remote Similarity 0.6641 NPC280827
Remote Similarity 0.6641 NPC243059
Remote Similarity 0.6641 NPC473243
Remote Similarity 0.664 NPC197470
Remote Similarity 0.6639 NPC321670
Remote Similarity 0.6639 NPC474157
Remote Similarity 0.6639 NPC471186
Remote Similarity 0.6639 NPC210089
Remote Similarity 0.6638 NPC118343
Remote Similarity 0.6636 NPC325441
Remote Similarity 0.6636 NPC304760
Remote Similarity 0.662 NPC225648
Remote Similarity 0.662 NPC138775
Remote Similarity 0.662 NPC329761
Remote Similarity 0.6619 NPC269398
Remote Similarity 0.6619 NPC263493
Remote Similarity 0.6615 NPC108286
Remote Similarity 0.6615 NPC476278
Remote Similarity 0.6613 NPC276949
Remote Similarity 0.6613 NPC308744
Remote Similarity 0.6613 NPC153053
Remote Similarity 0.6613 NPC35850
Remote Similarity 0.6612 NPC469511
Remote Similarity 0.6612 NPC31274
Remote Similarity 0.661 NPC329556
Remote Similarity 0.661 NPC164859
Remote Similarity 0.6609 NPC469890
Remote Similarity 0.6609 NPC469891
Remote Similarity 0.6609 NPC469892
Remote Similarity 0.6587 NPC212891
Remote Similarity 0.6585 NPC321852
Remote Similarity 0.6585 NPC280789
Remote Similarity 0.6583 NPC37914
Remote Similarity 0.6583 NPC37622
Remote Similarity 0.6583 NPC30594
Remote Similarity 0.6583 NPC274089
Remote Similarity 0.6583 NPC191215
Remote Similarity 0.6577 NPC173443
Remote Similarity 0.6571 NPC197682
Remote Similarity 0.6571 NPC57976
Remote Similarity 0.6565 NPC285394
Remote Similarity 0.6565 NPC476260

Drug Structure

External Identifiers

TTD   DIB000965
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  333.23
ALogP  -0.3012
MLogP  3.22
XLogP  5.202
HDA  4
HBD  0
Rotatable Bonds  13
TPSA  38.77
RO5 Violation  2