Drug Information

Drug ID:  NPD1238
Drug Name:  Benzyl Benzoate
Molecular Formula:  C14H12O2
Canonical SMILES:  O=C(c1ccccc1)OCc1ccccc1
Standard InCHI:  InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
Standard InCHIKey:  SESFRYSPDFLNCH-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1238

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 NPC118343
High Similarity 0.9892 NPC42211
High Similarity 0.957 NPC276775
High Similarity 0.957 NPC92754
High Similarity 0.957 NPC249912
High Similarity 0.9485 NPC269457
High Similarity 0.9468 NPC35448
High Similarity 0.9468 NPC78701
High Similarity 0.9468 NPC225060
High Similarity 0.9368 NPC146351
High Similarity 0.9355 NPC130398
High Similarity 0.9271 NPC70624
High Similarity 0.9082 NPC474365
High Similarity 0.9082 NPC301943
High Similarity 0.9043 NPC261181
High Similarity 0.9032 NPC119631
High Similarity 0.898 NPC188895
High Similarity 0.8969 NPC203925
High Similarity 0.8969 NPC325497
High Similarity 0.8958 NPC270654
High Similarity 0.8932 NPC158282
High Similarity 0.8932 NPC79496
High Similarity 0.8889 NPC60679
High Similarity 0.8889 NPC89886
High Similarity 0.8817 NPC173443
High Similarity 0.8812 NPC119271
High Similarity 0.88 NPC114594
High Similarity 0.8725 NPC56493
High Similarity 0.8713 NPC209632
High Similarity 0.8696 NPC318107
High Similarity 0.8667 NPC128368
High Similarity 0.8654 NPC210089
High Similarity 0.8654 NPC474157
High Similarity 0.8654 NPC167504
High Similarity 0.8641 NPC469636
High Similarity 0.8641 NPC474364
High Similarity 0.8641 NPC10251
High Similarity 0.8641 NPC83628
High Similarity 0.8641 NPC265407
High Similarity 0.8641 NPC17417
High Similarity 0.8614 NPC31786
High Similarity 0.8602 NPC89377
High Similarity 0.86 NPC45613
High Similarity 0.8558 NPC251854
High Similarity 0.8558 NPC174099
High Similarity 0.8558 NPC93084
High Similarity 0.8558 NPC196246
High Similarity 0.8558 NPC214067
High Similarity 0.8526 NPC213156
High Similarity 0.8526 NPC240108
Intermediate Similarity 0.8491 NPC474176
Intermediate Similarity 0.8491 NPC272524
Intermediate Similarity 0.8476 NPC476003
Intermediate Similarity 0.8476 NPC260818
Intermediate Similarity 0.8476 NPC305912
Intermediate Similarity 0.8476 NPC1082
Intermediate Similarity 0.8462 NPC99846
Intermediate Similarity 0.8462 NPC269023
Intermediate Similarity 0.8447 NPC37622
Intermediate Similarity 0.8447 NPC30594
Intermediate Similarity 0.844 NPC45104
Intermediate Similarity 0.844 NPC469574
Intermediate Similarity 0.8421 NPC220893
Intermediate Similarity 0.8421 NPC9822
Intermediate Similarity 0.8411 NPC308744
Intermediate Similarity 0.8396 NPC82899
Intermediate Similarity 0.8396 NPC270699
Intermediate Similarity 0.8396 NPC321852
Intermediate Similarity 0.8396 NPC474314
Intermediate Similarity 0.8387 NPC58616
Intermediate Similarity 0.8333 NPC306740
Intermediate Similarity 0.8333 NPC62765
Intermediate Similarity 0.8333 NPC474685
Intermediate Similarity 0.8333 NPC210092
Intermediate Similarity 0.8333 NPC255676
Intermediate Similarity 0.8318 NPC161611
Intermediate Similarity 0.8286 NPC85493
Intermediate Similarity 0.8257 NPC100353
Intermediate Similarity 0.8257 NPC149691
Intermediate Similarity 0.8241 NPC307651
Intermediate Similarity 0.8241 NPC153053
Intermediate Similarity 0.8241 NPC474363
Intermediate Similarity 0.8214 NPC233282
Intermediate Similarity 0.82 NPC253423
Intermediate Similarity 0.8191 NPC294134
Intermediate Similarity 0.8173 NPC105899
Intermediate Similarity 0.8152 NPC165212
Intermediate Similarity 0.8131 NPC243355
Intermediate Similarity 0.8125 NPC304760
Intermediate Similarity 0.8119 NPC229242
Intermediate Similarity 0.8108 NPC228318
Intermediate Similarity 0.81 NPC61944
Intermediate Similarity 0.8077 NPC249067
Intermediate Similarity 0.8077 NPC269644
Intermediate Similarity 0.8073 NPC237366
Intermediate Similarity 0.8053 NPC473243
Intermediate Similarity 0.8039 NPC98911
Intermediate Similarity 0.8039 NPC472318
Intermediate Similarity 0.8039 NPC217621
Intermediate Similarity 0.798 NPC77273
Intermediate Similarity 0.7979 NPC243289
Intermediate Similarity 0.7979 NPC288903
Intermediate Similarity 0.7979 NPC208183
Intermediate Similarity 0.7961 NPC473325
Intermediate Similarity 0.7946 NPC217423
Intermediate Similarity 0.7944 NPC281604
Intermediate Similarity 0.7944 NPC318327
Intermediate Similarity 0.7909 NPC477411
Intermediate Similarity 0.7909 NPC196075
Intermediate Similarity 0.7885 NPC25458
Intermediate Similarity 0.7885 NPC284477
Intermediate Similarity 0.7885 NPC304873
Intermediate Similarity 0.7876 NPC94637
Intermediate Similarity 0.7876 NPC94298
Intermediate Similarity 0.7876 NPC27633
Intermediate Similarity 0.7864 NPC228435
Intermediate Similarity 0.7863 NPC295664
Intermediate Similarity 0.7857 NPC128249
Intermediate Similarity 0.7857 NPC316062
Intermediate Similarity 0.785 NPC470391
Intermediate Similarity 0.785 NPC156648
Intermediate Similarity 0.7838 NPC81808
Intermediate Similarity 0.7826 NPC176228
Intermediate Similarity 0.7826 NPC50872
Intermediate Similarity 0.781 NPC234305
Intermediate Similarity 0.7807 NPC90522
Intermediate Similarity 0.7807 NPC328459
Intermediate Similarity 0.7797 NPC4164
Intermediate Similarity 0.7789 NPC324835
Intermediate Similarity 0.7789 NPC308619
Intermediate Similarity 0.7789 NPC127491
Intermediate Similarity 0.7788 NPC282895
Intermediate Similarity 0.7778 NPC206341
Intermediate Similarity 0.7768 NPC226093
Intermediate Similarity 0.7768 NPC188907
Intermediate Similarity 0.7768 NPC220540
Intermediate Similarity 0.7759 NPC26285
Intermediate Similarity 0.7742 NPC78517
Intermediate Similarity 0.7742 NPC167577
Intermediate Similarity 0.7739 NPC72977
Intermediate Similarity 0.7736 NPC85977
Intermediate Similarity 0.7731 NPC114096
Intermediate Similarity 0.7727 NPC212415
Intermediate Similarity 0.7727 NPC66208
Intermediate Similarity 0.7712 NPC125053
Intermediate Similarity 0.77 NPC110704
Intermediate Similarity 0.7699 NPC128825
Intermediate Similarity 0.7699 NPC131192
Intermediate Similarity 0.7692 NPC474283
Intermediate Similarity 0.7692 NPC223351
Intermediate Similarity 0.7692 NPC475692
Intermediate Similarity 0.7685 NPC211439
Intermediate Similarity 0.7684 NPC323103
Intermediate Similarity 0.7679 NPC474095
Intermediate Similarity 0.7679 NPC474408
Intermediate Similarity 0.7672 NPC144547
Intermediate Similarity 0.767 NPC289201
Intermediate Similarity 0.7667 NPC148026
Intermediate Similarity 0.766 NPC121800
Intermediate Similarity 0.7658 NPC13784
Intermediate Similarity 0.7653 NPC96625
Intermediate Similarity 0.7652 NPC201284
Intermediate Similarity 0.7647 NPC5472
Intermediate Similarity 0.7647 NPC470765
Intermediate Similarity 0.7647 NPC275576
Intermediate Similarity 0.7642 NPC160382
Intermediate Similarity 0.7642 NPC329556
Intermediate Similarity 0.7632 NPC469954
Intermediate Similarity 0.7632 NPC240664
Intermediate Similarity 0.7627 NPC475691
Intermediate Similarity 0.7615 NPC40178
Intermediate Similarity 0.7611 NPC135730
Intermediate Similarity 0.7607 NPC314329
Intermediate Similarity 0.7604 NPC285773
Intermediate Similarity 0.7604 NPC270507
Intermediate Similarity 0.7603 NPC2596
Intermediate Similarity 0.7603 NPC301857
Intermediate Similarity 0.76 NPC185501
Intermediate Similarity 0.7596 NPC210529
Intermediate Similarity 0.7596 NPC175852
Intermediate Similarity 0.7596 NPC160548
Intermediate Similarity 0.7593 NPC474376
Intermediate Similarity 0.7593 NPC475203
Intermediate Similarity 0.7593 NPC472316
Intermediate Similarity 0.7593 NPC472315
Intermediate Similarity 0.7593 NPC1065
Intermediate Similarity 0.7589 NPC87069
Intermediate Similarity 0.7589 NPC53953
Intermediate Similarity 0.7589 NPC279916
Intermediate Similarity 0.7586 NPC230951
Intermediate Similarity 0.7586 NPC289432
Intermediate Similarity 0.7586 NPC988
Intermediate Similarity 0.7583 NPC169913
Intermediate Similarity 0.7583 NPC470753
Intermediate Similarity 0.7583 NPC473220
Intermediate Similarity 0.7579 NPC303245
Intermediate Similarity 0.7579 NPC89950
Intermediate Similarity 0.757 NPC171831
Intermediate Similarity 0.757 NPC242913
Intermediate Similarity 0.757 NPC280616

Drug Structure

External Identifiers

TTD  
DrugBank   DB00676
ChEMBL   CHEMBL1239
IUPHAR/BPS  
PharmaGKB   PA164748881
KEGG Drug   D01138
PubChem CID  
ChEBI   41237
CAS Number  120-51-4

Drug Properties

Molecular Weight  212.08
ALogP  -0.0795
MLogP  2.78
XLogP  5.895
HDA  2
HBD  0
Rotatable Bonds  4
TPSA  26.3
RO5 Violation  1