Natural Product: NPC235250

Natural Product ID:  NPC235250
Common Name:   [4-[(1S)-1-Hydroxyprop-2-Enyl]Phenyl] Acetate
IUPAC Name:   [4-[(1S)-1-hydroxyprop-2-enyl]phenyl] acetate
Synonyms:  
Molecular Formula:   C11H12O3
Standard InCHIKey:  GKYVDAMMLMMJGZ-NSHDSACASA-N
Standard InCHI:  InChI=1S/C11H12O3/c1-3-11(13)9-4-6-10(7-5-9)14-8(2)12/h3-7,11,13H,1H2,2H3/t11-/m0/s1
Canonical SMILES:  C=C[C@@H](c1ccc(cc1)OC(=O)C)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO5033 Alpinia galanga Species Zingiberaceae Eukaryota PMID[12951092]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT521 Cell Line RBL-2H3 Rattus norvegicus Inhibition = 4 % 20521782
NPT32 Organism Mus musculus Mus musculus IC50 > 100000 nM Open TG-GATES in vivo data: Biochemistry
NPT32 Organism Mus musculus Mus musculus Inhibition = 46 % Open TG-GATES in vivo data: Biochemistry

  Similar Natural Products in NPASS

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

●  The left chart: Distribution of similarity level between NPC235250 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9439 High Similarity NPC25067
0.9439 High Similarity NPC231251
0.9439 High Similarity NPC88868
0.9252 High Similarity NPC291837
0.9151 High Similarity NPC8302
0.8981 High Similarity NPC251306
0.8972 High Similarity NPC238115
0.8972 High Similarity NPC473855
0.8962 High Similarity NPC305205
0.8947 High Similarity NPC101503
0.8879 High Similarity NPC108875
0.8879 High Similarity NPC283546
0.8879 High Similarity NPC38079
0.8868 High Similarity NPC307425
0.8796 High Similarity NPC470393
0.8774 High Similarity NPC107101
0.8692 High Similarity NPC51633
0.8679 High Similarity NPC100870
0.8678 High Similarity NPC224774
0.8678 High Similarity NPC121740
0.8678 High Similarity NPC258567
0.8673 High Similarity NPC301735
0.8644 High Similarity NPC52247
0.8624 High Similarity NPC128730
0.8611 High Similarity NPC192596
0.8607 High Similarity NPC469453
0.8596 High Similarity NPC161696
0.8584 High Similarity NPC115379
0.8571 High Similarity NPC291189
0.8571 High Similarity NPC69403
0.8559 High Similarity NPC267064
0.8545 High Similarity NPC176971
0.8532 High Similarity NPC2518
0.8505 High Similarity NPC171843
0.8487 Intermediate Similarity NPC187868
0.8482 Intermediate Similarity NPC259554
0.8482 Intermediate Similarity NPC234639
0.848 Intermediate Similarity NPC194277
0.8468 Intermediate Similarity NPC151530
0.8468 Intermediate Similarity NPC157473
0.8462 Intermediate Similarity NPC96705
0.8455 Intermediate Similarity NPC473393
0.844 Intermediate Similarity NPC179686
0.843 Intermediate Similarity NPC221798
0.8413 Intermediate Similarity NPC31849
0.8407 Intermediate Similarity NPC46844
0.84 Intermediate Similarity NPC250727
0.839 Intermediate Similarity NPC281356
0.8362 Intermediate Similarity NPC296526
0.8361 Intermediate Similarity NPC244495
0.8361 Intermediate Similarity NPC93219
0.8348 Intermediate Similarity NPC303522
0.8346 Intermediate Similarity NPC204353
0.8346 Intermediate Similarity NPC50896
0.8346 Intermediate Similarity NPC326600
0.832 Intermediate Similarity NPC113098
0.8319 Intermediate Similarity NPC247553
0.8319 Intermediate Similarity NPC193193
0.8319 Intermediate Similarity NPC471504
0.8319 Intermediate Similarity NPC473290
0.8305 Intermediate Similarity NPC265547
0.8304 Intermediate Similarity NPC194034
0.8293 Intermediate Similarity NPC475236
0.8288 Intermediate Similarity NPC227255
0.8273 Intermediate Similarity NPC304638
0.8268 Intermediate Similarity NPC163557
0.8261 Intermediate Similarity NPC199462
0.8254 Intermediate Similarity NPC272650
0.8254 Intermediate Similarity NPC267336
0.8254 Intermediate Similarity NPC29734
0.825 Intermediate Similarity NPC269242
0.825 Intermediate Similarity NPC302107
0.825 Intermediate Similarity NPC235190
0.825 Intermediate Similarity NPC180006
0.825 Intermediate Similarity NPC163200
0.8246 Intermediate Similarity NPC141068
0.8235 Intermediate Similarity NPC298796
0.8235 Intermediate Similarity NPC61779
0.8226 Intermediate Similarity NPC243688
0.8224 Intermediate Similarity NPC313650
0.822 Intermediate Similarity NPC122117
0.822 Intermediate Similarity NPC142042
0.8217 Intermediate Similarity NPC38099
0.8217 Intermediate Similarity NPC26954
0.8214 Intermediate Similarity NPC326447
0.8214 Intermediate Similarity NPC1065
0.8211 Intermediate Similarity NPC168259
0.8205 Intermediate Similarity NPC322358
0.8205 Intermediate Similarity NPC51345
0.8203 Intermediate Similarity NPC62366
0.8198 Intermediate Similarity NPC109637
0.8197 Intermediate Similarity NPC279379
0.819 Intermediate Similarity NPC109241
0.8174 Intermediate Similarity NPC245552
0.8167 Intermediate Similarity NPC8283
0.8167 Intermediate Similarity NPC258979
0.8167 Intermediate Similarity NPC93398
0.8167 Intermediate Similarity NPC60589
0.8167 Intermediate Similarity NPC31314
0.8167 Intermediate Similarity NPC469708
0.816 Intermediate Similarity NPC185066
0.8158 Intermediate Similarity NPC149545
0.8158 Intermediate Similarity NPC474272
0.8154 Intermediate Similarity NPC294456
0.8154 Intermediate Similarity NPC212124
0.8154 Intermediate Similarity NPC184861
0.8154 Intermediate Similarity NPC281014
0.8154 Intermediate Similarity NPC225106
0.8151 Intermediate Similarity NPC124916
0.8151 Intermediate Similarity NPC152306
0.8151 Intermediate Similarity NPC255675
0.8151 Intermediate Similarity NPC74821
0.8145 Intermediate Similarity NPC188327
0.8145 Intermediate Similarity NPC474476
0.8145 Intermediate Similarity NPC234109
0.8136 Intermediate Similarity NPC128633
0.8136 Intermediate Similarity NPC33717
0.8136 Intermediate Similarity NPC221049
0.813 Intermediate Similarity NPC109822
0.813 Intermediate Similarity NPC94276
0.813 Intermediate Similarity NPC140521
0.8125 Intermediate Similarity NPC127676
0.8125 Intermediate Similarity NPC2363
0.8125 Intermediate Similarity NPC288760
0.8115 Intermediate Similarity NPC248429
0.8115 Intermediate Similarity NPC100099
0.8115 Intermediate Similarity NPC36016
0.8115 Intermediate Similarity NPC96286
0.8115 Intermediate Similarity NPC71090
0.8115 Intermediate Similarity NPC150026
0.8113 Intermediate Similarity NPC321956
0.811 Intermediate Similarity NPC104854
0.8099 Intermediate Similarity NPC469412
0.8099 Intermediate Similarity NPC198734
0.8095 Intermediate Similarity NPC168710
0.8095 Intermediate Similarity NPC295970
0.8092 Intermediate Similarity NPC279573
0.8092 Intermediate Similarity NPC151946
0.8091 Intermediate Similarity NPC253746
0.8087 Intermediate Similarity NPC63345
0.8083 Intermediate Similarity NPC295259
0.8083 Intermediate Similarity NPC264976
0.8083 Intermediate Similarity NPC135961
0.8083 Intermediate Similarity NPC37858
0.8083 Intermediate Similarity NPC181969
0.8083 Intermediate Similarity NPC320987
0.808 Intermediate Similarity NPC473993
0.8077 Intermediate Similarity NPC78746
0.8077 Intermediate Similarity NPC188380
0.8077 Intermediate Similarity NPC224543
0.8077 Intermediate Similarity NPC471719
0.807 Intermediate Similarity NPC206341
0.8067 Intermediate Similarity NPC183154
0.8067 Intermediate Similarity NPC263754
0.8067 Intermediate Similarity NPC471503
0.8067 Intermediate Similarity NPC471498
0.8065 Intermediate Similarity NPC249836
0.8065 Intermediate Similarity NPC194519
0.8065 Intermediate Similarity NPC81641
0.8062 Intermediate Similarity NPC180716
0.8062 Intermediate Similarity NPC224475
0.8062 Intermediate Similarity NPC213173
0.8062 Intermediate Similarity NPC309744
0.8062 Intermediate Similarity NPC253574
0.8062 Intermediate Similarity NPC98179
0.8053 Intermediate Similarity NPC113457
0.8049 Intermediate Similarity NPC315807
0.8049 Intermediate Similarity NPC76465
0.8049 Intermediate Similarity NPC38761
0.8049 Intermediate Similarity NPC472518
0.8037 Intermediate Similarity NPC138117
0.8037 Intermediate Similarity NPC325292
0.8034 Intermediate Similarity NPC264558
0.8033 Intermediate Similarity NPC470804
0.8031 Intermediate Similarity NPC32463
0.8019 Intermediate Similarity NPC71853
0.8017 Intermediate Similarity NPC35071
0.8017 Intermediate Similarity NPC177475
0.8017 Intermediate Similarity NPC55300
0.8017 Intermediate Similarity NPC148615
0.8017 Intermediate Similarity NPC139946
0.8017 Intermediate Similarity NPC474874
0.8016 Intermediate Similarity NPC146540
0.8016 Intermediate Similarity NPC199204
0.8016 Intermediate Similarity NPC219923
0.8016 Intermediate Similarity NPC2596
0.8015 Intermediate Similarity NPC155963
0.8015 Intermediate Similarity NPC153818
0.8015 Intermediate Similarity NPC131198
0.8015 Intermediate Similarity NPC126206
0.8015 Intermediate Similarity NPC232246
0.8 Intermediate Similarity NPC471576
0.8 Intermediate Similarity NPC265211
0.8 Intermediate Similarity NPC472525
0.8 Intermediate Similarity NPC293424
0.8 Intermediate Similarity NPC307039
0.8 Intermediate Similarity NPC178284
0.8 Intermediate Similarity NPC306045
0.8 Intermediate Similarity NPC27633
0.8 Intermediate Similarity NPC94298

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC235250 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8644 High Similarity NPD422 Phase 1
0.8393 Intermediate Similarity NPD2684 Approved
0.8304 Intermediate Similarity NPD290 Approved
0.8261 Intermediate Similarity NPD5535 Approved
0.8214 Intermediate Similarity NPD3134 Approved
0.8167 Intermediate Similarity NPD1778 Approved
0.8151 Intermediate Similarity NPD1548 Phase 1
0.8151 Intermediate Similarity NPD1894 Discontinued
0.8142 Intermediate Similarity NPD1358 Approved
0.8103 Intermediate Similarity NPD7843 Approved
0.8103 Intermediate Similarity NPD821 Approved
0.8053 Intermediate Similarity NPD968 Approved
0.8031 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD9545 Approved
0.7984 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7984 Intermediate Similarity NPD5124 Phase 1
0.7967 Intermediate Similarity NPD1608 Approved
0.7965 Intermediate Similarity NPD9697 Approved
0.7951 Intermediate Similarity NPD3496 Discontinued
0.7907 Intermediate Similarity NPD4140 Approved
0.7899 Intermediate Similarity NPD7157 Approved
0.7886 Intermediate Similarity NPD1535 Discovery
0.7886 Intermediate Similarity NPD1091 Approved
0.7886 Intermediate Similarity NPD1610 Phase 2
0.7881 Intermediate Similarity NPD1241 Discontinued
0.7836 Intermediate Similarity NPD1652 Phase 2
0.7823 Intermediate Similarity NPD1481 Phase 2
0.7803 Intermediate Similarity NPD7033 Discontinued
0.7778 Intermediate Similarity NPD4628 Phase 3
0.776 Intermediate Similarity NPD3685 Discontinued
0.7752 Intermediate Similarity NPD6798 Discontinued
0.7724 Intermediate Similarity NPD17 Approved
0.7724 Intermediate Similarity NPD4626 Approved
0.7712 Intermediate Similarity NPD228 Approved
0.771 Intermediate Similarity NPD4340 Discontinued
0.7698 Intermediate Similarity NPD3225 Approved
0.7692 Intermediate Similarity NPD4062 Phase 3
0.7692 Intermediate Similarity NPD6233 Phase 2
0.768 Intermediate Similarity NPD9717 Approved
0.7674 Intermediate Similarity NPD5163 Phase 2
0.7664 Intermediate Similarity NPD6666 Approved
0.7664 Intermediate Similarity NPD6667 Approved
0.7661 Intermediate Similarity NPD3847 Discontinued
0.7656 Intermediate Similarity NPD2861 Phase 2
0.7656 Intermediate Similarity NPD454 Approved
0.7642 Intermediate Similarity NPD5691 Approved
0.7638 Intermediate Similarity NPD987 Approved
0.7638 Intermediate Similarity NPD6362 Approved
0.7638 Intermediate Similarity NPD2797 Approved
0.7634 Intermediate Similarity NPD4060 Phase 1
0.7597 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.7597 Intermediate Similarity NPD4908 Phase 1
0.7578 Intermediate Similarity NPD5647 Approved
0.7576 Intermediate Similarity NPD6355 Discontinued
0.7574 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7556 Intermediate Similarity NPD6005 Phase 3
0.7556 Intermediate Similarity NPD6002 Phase 3
0.7556 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7556 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7556 Intermediate Similarity NPD6004 Phase 3
0.7523 Intermediate Similarity NPD9365 Approved
0.7519 Intermediate Similarity NPD6653 Approved
0.7518 Intermediate Similarity NPD3686 Approved
0.7518 Intermediate Similarity NPD3687 Approved
0.75 Intermediate Similarity NPD1357 Approved
0.75 Intermediate Similarity NPD5585 Approved
0.75 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1613 Approved
0.7481 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7481 Intermediate Similarity NPD1048 Approved
0.748 Intermediate Similarity NPD6582 Phase 2
0.748 Intermediate Similarity NPD6583 Phase 3
0.7463 Intermediate Similarity NPD7097 Phase 1
0.7462 Intermediate Similarity NPD2614 Approved
0.7459 Intermediate Similarity NPD6671 Approved
0.744 Intermediate Similarity NPD5846 Approved
0.744 Intermediate Similarity NPD6516 Phase 2
0.7429 Intermediate Similarity NPD3536 Discontinued
0.7426 Intermediate Similarity NPD5762 Approved
0.7426 Intermediate Similarity NPD5763 Approved
0.7424 Intermediate Similarity NPD5745 Approved
0.7422 Intermediate Similarity NPD8651 Approved
0.7422 Intermediate Similarity NPD1283 Approved
0.7405 Intermediate Similarity NPD3180 Approved
0.7405 Intermediate Similarity NPD3027 Phase 3
0.7405 Intermediate Similarity NPD3179 Approved
0.7405 Intermediate Similarity NPD7095 Approved
0.7402 Intermediate Similarity NPD2231 Phase 2
0.7402 Intermediate Similarity NPD2235 Phase 2
0.7391 Intermediate Similarity NPD291 Approved
0.7388 Intermediate Similarity NPD3052 Approved
0.7388 Intermediate Similarity NPD3054 Approved
0.7364 Intermediate Similarity NPD1820 Approved
0.7364 Intermediate Similarity NPD1818 Approved
0.7364 Intermediate Similarity NPD1819 Approved
0.7364 Intermediate Similarity NPD1817 Approved
0.7364 Intermediate Similarity NPD1203 Approved
0.7353 Intermediate Similarity NPD2239 Approved
0.7353 Intermediate Similarity NPD2240 Approved
0.7348 Intermediate Similarity NPD3374 Clinical (unspecified phase)
0.7348 Intermediate Similarity NPD1296 Phase 2
0.7348 Intermediate Similarity NPD3268 Approved
0.7323 Intermediate Similarity NPD1611 Approved
0.7321 Intermediate Similarity NPD2934 Approved
0.7321 Intermediate Similarity NPD2933 Approved
0.7319 Intermediate Similarity NPD2976 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD6584 Phase 3
0.7308 Intermediate Similarity NPD3691 Phase 2
0.7308 Intermediate Similarity NPD3690 Phase 2
0.7299 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7299 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.729 Intermediate Similarity NPD111 Approved
0.7287 Intermediate Similarity NPD196 Phase 1
0.7273 Intermediate Similarity NPD5746 Approved
0.7273 Intermediate Similarity NPD1653 Approved
0.7258 Intermediate Similarity NPD3596 Phase 2
0.7257 Intermediate Similarity NPD2859 Approved
0.7257 Intermediate Similarity NPD2860 Approved
0.725 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.725 Intermediate Similarity NPD5451 Approved
0.7246 Intermediate Similarity NPD4534 Discontinued
0.7246 Intermediate Similarity NPD1549 Phase 2
0.7241 Intermediate Similarity NPD940 Approved
0.7241 Intermediate Similarity NPD846 Approved
0.7226 Intermediate Similarity NPD4476 Approved
0.7226 Intermediate Similarity NPD1551 Phase 2
0.7226 Intermediate Similarity NPD4477 Approved
0.7218 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD4749 Approved
0.7209 Intermediate Similarity NPD4359 Approved
0.7206 Intermediate Similarity NPD4536 Approved
0.7206 Intermediate Similarity NPD4538 Approved
0.7206 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD6832 Phase 2
0.7188 Intermediate Similarity NPD1281 Approved
0.7188 Intermediate Similarity NPD3705 Approved
0.7185 Intermediate Similarity NPD5735 Approved
0.7183 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7182 Intermediate Similarity NPD9295 Approved
0.7176 Intermediate Similarity NPD1019 Discontinued
0.7174 Intermediate Similarity NPD5865 Clinical (unspecified phase)
0.7168 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7164 Intermediate Similarity NPD1423 Approved
0.7143 Intermediate Similarity NPD3167 Approved
0.7143 Intermediate Similarity NPD1182 Approved
0.7143 Intermediate Similarity NPD3164 Approved
0.7143 Intermediate Similarity NPD6581 Approved
0.7143 Intermediate Similarity NPD3165 Approved
0.7143 Intermediate Similarity NPD4110 Phase 3
0.7143 Intermediate Similarity NPD3750 Approved
0.7143 Intermediate Similarity NPD6580 Approved
0.7143 Intermediate Similarity NPD3166 Approved
0.7143 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD6273 Approved
0.7123 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7122 Intermediate Similarity NPD5958 Discontinued
0.7122 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7121 Intermediate Similarity NPD2237 Approved
0.7121 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.712 Intermediate Similarity NPD9493 Approved
0.7113 Intermediate Similarity NPD6799 Approved
0.7111 Intermediate Similarity NPD1240 Approved
0.7111 Intermediate Similarity NPD1558 Phase 1
0.7101 Intermediate Similarity NPD6032 Approved
0.7099 Intermediate Similarity NPD3266 Approved
0.7099 Intermediate Similarity NPD1794 Approved
0.7099 Intermediate Similarity NPD3267 Approved
0.709 Intermediate Similarity NPD1699 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD3056 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD411 Approved
0.7087 Intermediate Similarity NPD6830 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7077 Intermediate Similarity NPD5327 Phase 3
0.7071 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7069 Intermediate Similarity NPD3020 Approved
0.7059 Intermediate Similarity NPD447 Suspended
0.7054 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.705 Intermediate Similarity NPD7266 Discontinued
0.7045 Intermediate Similarity NPD558 Phase 2
0.7045 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD5058 Phase 3
0.704 Intermediate Similarity NPD2557 Approved
0.7037 Intermediate Similarity NPD8032 Phase 2
0.7037 Intermediate Similarity NPD3058 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD4870 Approved
0.7031 Intermediate Similarity NPD2668 Approved
0.7031 Intermediate Similarity NPD2667 Approved
0.7029 Intermediate Similarity NPD5960 Phase 3
0.7029 Intermediate Similarity NPD4308 Phase 3
0.7029 Intermediate Similarity NPD5588 Approved
0.7029 Intermediate Similarity NPD2799 Discontinued
0.7023 Intermediate Similarity NPD6696 Suspended
0.7021 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7016 Intermediate Similarity NPD5283 Phase 1
0.7015 Intermediate Similarity NPD4625 Phase 3
0.7007 Intermediate Similarity NPD7411 Suspended
0.7007 Intermediate Similarity NPD1607 Approved
0.7 Intermediate Similarity NPD7596 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   21119823
ChEMBL   CHEMBL322787
ZINC  

Physicochemical Properties

Molecular Weight:  192.08
ALogP:  0.1156
MLogP:  2.34
XLogP:  2.271
# Rotatable Bonds:  6
Polar Surface Area:  46.53
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  14

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs