Drug Information

Drug ID:  NPD2182
Drug Name:  Dibutyl Phthalate
Molecular Formula:  C16H22O4
Canonical SMILES:  CCCCOC(=O)c1ccccc1C(=O)OCCCC
Standard InCHI:  InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
Standard InCHIKey:  DOIRQSBPFJWKBE-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2182

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 1.0 NPC10251
High Similarity 1.0 NPC17417
High Similarity 0.9901 NPC93084
High Similarity 0.9901 NPC196246
High Similarity 0.9901 NPC214067
High Similarity 0.9901 NPC251854
High Similarity 0.99 NPC56493
High Similarity 0.9804 NPC305912
High Similarity 0.9804 NPC1082
High Similarity 0.98 NPC119271
High Similarity 0.9709 NPC82899
High Similarity 0.9709 NPC270699
High Similarity 0.9706 NPC174099
High Similarity 0.96 NPC31786
High Similarity 0.9524 NPC153053
High Similarity 0.9519 NPC321852
High Similarity 0.9423 NPC260818
High Similarity 0.934 NPC307651
High Similarity 0.9231 NPC85493
High Similarity 0.9118 NPC89886
High Similarity 0.9118 NPC474365
High Similarity 0.9118 NPC301943
High Similarity 0.91 NPC78701
High Similarity 0.91 NPC35448
High Similarity 0.9048 NPC265407
High Similarity 0.9048 NPC83628
High Similarity 0.902 NPC45613
High Similarity 0.901 NPC146351
High Similarity 0.9 NPC92754
High Similarity 0.9 NPC276775
High Similarity 0.9 NPC249912
High Similarity 0.8911 NPC225060
High Similarity 0.8899 NPC210092
High Similarity 0.8879 NPC474157
High Similarity 0.8868 NPC469636
High Similarity 0.8857 NPC37622
High Similarity 0.8857 NPC30594
High Similarity 0.8824 NPC325497
High Similarity 0.88 NPC130398
High Similarity 0.8762 NPC209632
High Similarity 0.8762 NPC269457
High Similarity 0.875 NPC60679
High Similarity 0.8738 NPC70624
High Similarity 0.8738 NPC42211
High Similarity 0.8704 NPC210089
High Similarity 0.8667 NPC114594
High Similarity 0.8649 NPC149691
High Similarity 0.8641 NPC118343
High Similarity 0.8641 NPC203925
High Similarity 0.8558 NPC282895
High Similarity 0.8545 NPC272524
High Similarity 0.8545 NPC128368
High Similarity 0.8532 NPC167504
High Similarity 0.8519 NPC269023
High Similarity 0.8519 NPC474364
High Similarity 0.8519 NPC99846
Intermediate Similarity 0.8476 NPC188895
Intermediate Similarity 0.8468 NPC308744
Intermediate Similarity 0.8468 NPC237366
Intermediate Similarity 0.8455 NPC79496
Intermediate Similarity 0.8393 NPC474685
Intermediate Similarity 0.839 NPC246166
Intermediate Similarity 0.8378 NPC161611
Intermediate Similarity 0.8365 NPC229242
Intermediate Similarity 0.8364 NPC476003
Intermediate Similarity 0.8304 NPC474363
Intermediate Similarity 0.83 NPC173443
Intermediate Similarity 0.8276 NPC473243
Intermediate Similarity 0.8235 NPC295664
Intermediate Similarity 0.823 NPC306740
Intermediate Similarity 0.8205 NPC50872
Intermediate Similarity 0.819 NPC204784
Intermediate Similarity 0.8158 NPC100353
Intermediate Similarity 0.8142 NPC477411
Intermediate Similarity 0.8142 NPC196075
Intermediate Similarity 0.8131 NPC284477
Intermediate Similarity 0.8119 NPC220893
Intermediate Similarity 0.81 NPC89377
Intermediate Similarity 0.8099 NPC169913
Intermediate Similarity 0.8095 NPC270654
Intermediate Similarity 0.8091 NPC470391
Intermediate Similarity 0.807 NPC228936
Intermediate Similarity 0.807 NPC474095
Intermediate Similarity 0.8053 NPC474176
Intermediate Similarity 0.8036 NPC243355
Intermediate Similarity 0.8017 NPC275576
Intermediate Similarity 0.8017 NPC469574
Intermediate Similarity 0.8017 NPC476599
Intermediate Similarity 0.8017 NPC121272
Intermediate Similarity 0.8 NPC318107
Intermediate Similarity 0.8 NPC226093
Intermediate Similarity 0.7981 NPC261181
Intermediate Similarity 0.7965 NPC212415
Intermediate Similarity 0.7965 NPC158282
Intermediate Similarity 0.7965 NPC474314
Intermediate Similarity 0.7961 NPC119631
Intermediate Similarity 0.7951 NPC51292
Intermediate Similarity 0.7917 NPC223351
Intermediate Similarity 0.7917 NPC472703
Intermediate Similarity 0.79 NPC58616
Intermediate Similarity 0.79 NPC294134
Intermediate Similarity 0.7895 NPC13784
Intermediate Similarity 0.789 NPC255676
Intermediate Similarity 0.7886 NPC51448
Intermediate Similarity 0.7886 NPC115797
Intermediate Similarity 0.787 NPC473325
Intermediate Similarity 0.7864 NPC213156
Intermediate Similarity 0.7864 NPC240108
Intermediate Similarity 0.7863 NPC228318
Intermediate Similarity 0.7851 NPC472704
Intermediate Similarity 0.7851 NPC471466
Intermediate Similarity 0.7845 NPC135730
Intermediate Similarity 0.7843 NPC304760
Intermediate Similarity 0.7798 NPC304873
Intermediate Similarity 0.7778 NPC217621
Intermediate Similarity 0.7778 NPC472394
Intermediate Similarity 0.7769 NPC46634
Intermediate Similarity 0.7767 NPC9822
Intermediate Similarity 0.776 NPC42234
Intermediate Similarity 0.776 NPC147561
Intermediate Similarity 0.776 NPC272946
Intermediate Similarity 0.7759 NPC474408
Intermediate Similarity 0.7759 NPC81808
Intermediate Similarity 0.7757 NPC253423
Intermediate Similarity 0.775 NPC144547
Intermediate Similarity 0.7734 NPC311339
Intermediate Similarity 0.7724 NPC470765
Intermediate Similarity 0.7714 NPC77273
Intermediate Similarity 0.7705 NPC228739
Intermediate Similarity 0.7705 NPC51079
Intermediate Similarity 0.77 NPC288903
Intermediate Similarity 0.7698 NPC470278
Intermediate Similarity 0.7692 NPC62765
Intermediate Similarity 0.7667 NPC988
Intermediate Similarity 0.7667 NPC238861
Intermediate Similarity 0.7667 NPC77000
Intermediate Similarity 0.7667 NPC289432
Intermediate Similarity 0.7664 NPC61944
Intermediate Similarity 0.7661 NPC473220
Intermediate Similarity 0.7661 NPC470753
Intermediate Similarity 0.7661 NPC472706
Intermediate Similarity 0.7658 NPC329282
Intermediate Similarity 0.7658 NPC85977
Intermediate Similarity 0.7656 NPC329913
Intermediate Similarity 0.7652 NPC66208
Intermediate Similarity 0.7647 NPC254233
Intermediate Similarity 0.7647 NPC293424
Intermediate Similarity 0.7642 NPC125053
Intermediate Similarity 0.7638 NPC7012
Intermediate Similarity 0.7638 NPC238370
Intermediate Similarity 0.7638 NPC477360
Intermediate Similarity 0.7636 NPC25458
Intermediate Similarity 0.7632 NPC273837
Intermediate Similarity 0.7619 NPC27712
Intermediate Similarity 0.7619 NPC473247
Intermediate Similarity 0.7619 NPC475508
Intermediate Similarity 0.7611 NPC249811
Intermediate Similarity 0.7611 NPC211439
Intermediate Similarity 0.7607 NPC470764
Intermediate Similarity 0.76 NPC323103
Intermediate Similarity 0.76 NPC472707
Intermediate Similarity 0.7597 NPC477893
Intermediate Similarity 0.7597 NPC477896
Intermediate Similarity 0.7589 NPC105899
Intermediate Similarity 0.7583 NPC328459
Intermediate Similarity 0.7583 NPC202015
Intermediate Similarity 0.7583 NPC90522
Intermediate Similarity 0.7578 NPC477364
Intermediate Similarity 0.7568 NPC234305
Intermediate Similarity 0.7565 NPC291799
Intermediate Similarity 0.7563 NPC152812
Intermediate Similarity 0.7563 NPC240664
Intermediate Similarity 0.7563 NPC217423
Intermediate Similarity 0.7563 NPC45104
Intermediate Similarity 0.7563 NPC45794
Intermediate Similarity 0.7559 NPC469519
Intermediate Similarity 0.7559 NPC475478
Intermediate Similarity 0.7545 NPC112552
Intermediate Similarity 0.7544 NPC40178
Intermediate Similarity 0.7544 NPC281604
Intermediate Similarity 0.7544 NPC318327
Intermediate Similarity 0.7525 NPC270507
Intermediate Similarity 0.7522 NPC475203
Intermediate Similarity 0.7522 NPC472315
Intermediate Similarity 0.7522 NPC474376
Intermediate Similarity 0.7522 NPC472316
Intermediate Similarity 0.7521 NPC232958
Intermediate Similarity 0.7521 NPC72977
Intermediate Similarity 0.752 NPC110211
Intermediate Similarity 0.752 NPC204579
Intermediate Similarity 0.7519 NPC477359
Intermediate Similarity 0.7519 NPC43627
Intermediate Similarity 0.7519 NPC126516
Intermediate Similarity 0.7519 NPC477368
Intermediate Similarity 0.7519 NPC472591
Intermediate Similarity 0.7519 NPC203486
Intermediate Similarity 0.7519 NPC474608
Intermediate Similarity 0.7519 NPC48929
Intermediate Similarity 0.75 NPC233860
Intermediate Similarity 0.75 NPC233692

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  278.15
ALogP  -1.2084
MLogP  2.78
XLogP  5.034
HDA  4
HBD  0
Rotatable Bonds  12
TPSA  52.6
RO5 Violation  1