Drug Information

Drug ID:  NPD2699
Drug Name:  
Molecular Formula:  C17H34O2
Canonical SMILES:  CCCCCCCCCCCCCC(=O)OC(C)C
Standard InCHI:  "InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3"
Standard InCHIKey:  AXISYYRBXTVTFY-UHFFFAOYSA-N
Max Developmental Stage:  Pre-clinical
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2699

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC603207
High Similarity 1.0 NPC164253
High Similarity 1.0 NPC602191
High Similarity 1.0 NPC127738
High Similarity 0.95 NPC208208
Intermediate Similarity 0.75 NPC603863
Intermediate Similarity 0.72 NPC495382
Intermediate Similarity 0.72 NPC592828
Intermediate Similarity 0.7143 NPC138010
Intermediate Similarity 0.7083 NPC557591
Remote Similarity 0.6897 NPC75423
Remote Similarity 0.6897 NPC531145
Remote Similarity 0.68 NPC508409
Remote Similarity 0.6667 NPC237102
Remote Similarity 0.6667 NPC306120
Remote Similarity 0.6667 NPC106402
Remote Similarity 0.6667 NPC240949
Remote Similarity 0.6667 NPC52309
Remote Similarity 0.6667 NPC7133
Remote Similarity 0.6667 NPC104093
Remote Similarity 0.6667 NPC80475
Remote Similarity 0.6667 NPC63182
Remote Similarity 0.6667 NPC145045
Remote Similarity 0.6667 NPC128017
Remote Similarity 0.6667 NPC250553
Remote Similarity 0.6667 NPC163823
Remote Similarity 0.6667 NPC52700
Remote Similarity 0.6667 NPC138813
Remote Similarity 0.6667 NPC238426
Remote Similarity 0.6667 NPC23155
Remote Similarity 0.6667 NPC498770
Remote Similarity 0.6667 NPC569614
Remote Similarity 0.6667 NPC573373
Remote Similarity 0.6667 NPC579928
Remote Similarity 0.6667 NPC588090
Remote Similarity 0.6667 NPC592025
Remote Similarity 0.6667 NPC594793
Remote Similarity 0.6522 NPC65916
Remote Similarity 0.6522 NPC201622
Remote Similarity 0.6522 NPC305660
Remote Similarity 0.6522 NPC12156
Remote Similarity 0.6522 NPC43885
Remote Similarity 0.6522 NPC304380
Remote Similarity 0.6522 NPC224096
Remote Similarity 0.6522 NPC93527
Remote Similarity 0.6522 NPC13483
Remote Similarity 0.6522 NPC156327
Remote Similarity 0.6522 NPC161097
Remote Similarity 0.6522 NPC114924
Remote Similarity 0.6522 NPC28598
Remote Similarity 0.6522 NPC227302
Remote Similarity 0.6522 NPC27480
Remote Similarity 0.6522 NPC22903
Remote Similarity 0.6522 NPC261612
Remote Similarity 0.6522 NPC282055
Remote Similarity 0.6522 NPC288387
Remote Similarity 0.6522 NPC54980
Remote Similarity 0.6522 NPC98427
Remote Similarity 0.6522 NPC148825
Remote Similarity 0.6522 NPC185189
Remote Similarity 0.6522 NPC240470
Remote Similarity 0.6522 NPC222122
Remote Similarity 0.6522 NPC552960
Remote Similarity 0.6522 NPC597780
Remote Similarity 0.64 NPC20187
Remote Similarity 0.64 NPC157555
Remote Similarity 0.64 NPC572393
Remote Similarity 0.625 NPC160126
Remote Similarity 0.625 NPC191123
Remote Similarity 0.625 NPC105329
Remote Similarity 0.625 NPC75263
Remote Similarity 0.625 NPC273545
Remote Similarity 0.6207 NPC316660
Remote Similarity 0.6207 NPC321420
Remote Similarity 0.6207 NPC325278
Remote Similarity 0.6207 NPC55678
Remote Similarity 0.6207 NPC230828
Remote Similarity 0.6207 NPC283356
Remote Similarity 0.6207 NPC324856
Remote Similarity 0.6207 NPC291289
Remote Similarity 0.6207 NPC328934
Remote Similarity 0.6207 NPC318883
Remote Similarity 0.6207 NPC163430
Remote Similarity 0.6207 NPC219632
Remote Similarity 0.6207 NPC320369
Remote Similarity 0.6207 NPC164700
Remote Similarity 0.6207 NPC509712
Remote Similarity 0.6207 NPC593273
Remote Similarity 0.6087 NPC202984
Remote Similarity 0.6087 NPC176500
Remote Similarity 0.6087 NPC150031
Remote Similarity 0.6 NPC250028
Remote Similarity 0.6 NPC236579
Remote Similarity 0.6 NPC80234
Remote Similarity 0.6 NPC119807
Remote Similarity 0.6 NPC159854
Remote Similarity 0.6 NPC245773
Remote Similarity 0.6 NPC81933
Remote Similarity 0.6 NPC53352
Remote Similarity 0.6 NPC104811
Remote Similarity 0.6 NPC288779
Remote Similarity 0.6 NPC101219
Remote Similarity 0.6 NPC326957
Remote Similarity 0.6 NPC267584
Remote Similarity 0.6 NPC203531
Remote Similarity 0.6 NPC290282
Remote Similarity 0.6 NPC256163
Remote Similarity 0.6 NPC169631
Remote Similarity 0.6 NPC86807
Remote Similarity 0.6 NPC27075
Remote Similarity 0.6 NPC209037
Remote Similarity 0.6 NPC40597
Remote Similarity 0.6 NPC317128
Remote Similarity 0.6 NPC520404
Remote Similarity 0.6 NPC532930
Remote Similarity 0.6 NPC592048
Remote Similarity 0.5769 NPC35883
Remote Similarity 0.5769 NPC232206
Remote Similarity 0.5769 NPC492653
Remote Similarity 0.5769 NPC571534
Remote Similarity 0.5714 NPC151428
Remote Similarity 0.5714 NPC11276
Remote Similarity 0.5652 NPC94368
Remote Similarity 0.56 NPC64433
Remote Similarity 0.56 NPC491549
Remote Similarity 0.5556 NPC286178
Remote Similarity 0.5556 NPC324391
Remote Similarity 0.5517 NPC314084
Remote Similarity 0.5517 NPC280546
Remote Similarity 0.5517 NPC602795
Remote Similarity 0.5455 NPC329421
Remote Similarity 0.5455 NPC328523
Remote Similarity 0.5455 NPC329207
Remote Similarity 0.5455 NPC322539
Remote Similarity 0.5455 NPC322767
Remote Similarity 0.5455 NPC521196
Remote Similarity 0.5455 NPC326756
Remote Similarity 0.5455 NPC325881
Remote Similarity 0.5455 NPC328986
Remote Similarity 0.5455 NPC322759
Remote Similarity 0.5455 NPC609480
Remote Similarity 0.5455 NPC322867
Remote Similarity 0.5455 NPC321699
Remote Similarity 0.5455 NPC324527
Remote Similarity 0.5455 NPC326132
Remote Similarity 0.5455 NPC318236
Remote Similarity 0.5455 NPC327556
Remote Similarity 0.5455 NPC250957
Remote Similarity 0.5455 NPC326160
Remote Similarity 0.5455 NPC30256
Remote Similarity 0.5455 NPC325192
Remote Similarity 0.5455 NPC268569
Remote Similarity 0.5455 NPC324747
Remote Similarity 0.5455 NPC320961
Remote Similarity 0.5455 NPC321739
Remote Similarity 0.5455 NPC513003
Remote Similarity 0.5455 NPC535093
Remote Similarity 0.5385 NPC2957
Remote Similarity 0.5357 NPC259251
Remote Similarity 0.5357 NPC155717
Remote Similarity 0.5357 NPC224743
Remote Similarity 0.5357 NPC197672
Remote Similarity 0.5357 NPC301718
Remote Similarity 0.5357 NPC171963
Remote Similarity 0.5357 NPC495270
Remote Similarity 0.5357 NPC496611
Remote Similarity 0.5357 NPC603612
Remote Similarity 0.5357 NPC533454
Remote Similarity 0.5357 NPC549324
Remote Similarity 0.5357 NPC568602
Remote Similarity 0.5333 NPC117939
Remote Similarity 0.5333 NPC153498
Remote Similarity 0.5333 NPC609089
Remote Similarity 0.5333 NPC549779
Remote Similarity 0.5294 NPC328814
Remote Similarity 0.5217 NPC98871
Remote Similarity 0.5217 NPC56601
Remote Similarity 0.5217 NPC219536
Remote Similarity 0.5217 NPC31551
Remote Similarity 0.52 NPC53541
Remote Similarity 0.52 NPC326601
Remote Similarity 0.52 NPC582475
Remote Similarity 0.5185 NPC320900
Remote Similarity 0.5185 NPC64676
Remote Similarity 0.5172 NPC196078
Remote Similarity 0.5172 NPC3212
Remote Similarity 0.5172 NPC110273
Remote Similarity 0.5172 NPC43736
Remote Similarity 0.5172 NPC242530
Remote Similarity 0.5172 NPC149299
Remote Similarity 0.5172 NPC235819
Remote Similarity 0.5172 NPC101078
Remote Similarity 0.5172 NPC220993
Remote Similarity 0.5172 NPC163297
Remote Similarity 0.5172 NPC310746
Remote Similarity 0.5172 NPC473906
Remote Similarity 0.5172 NPC38230
Remote Similarity 0.5172 NPC249915
Remote Similarity 0.5172 NPC160590
Remote Similarity 0.5172 NPC105828

Drug Structure

External Identifiers

TTD   DIB001893
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  270.26
ALogP  -3.1208
MLogP  3.11
XLogP  7.636
HDA  2
HBD  0
Rotatable Bonds  17
TPSA  26.3
RO5 Violation  2