Drug Information

Drug ID:  NPD5536
Drug Name:  ASCJ-9 (topical), AndroScience
Molecular Formula:  C23H24O6
Canonical SMILES:  COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)OC)ccc1OC
Standard InCHI:  InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-14H,15H2,1-4H3/b9-5+,10-6+
Standard InCHIKey:  HMJSBVCDPKODEX-NXZHAISVSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5536

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 NPC185738
High Similarity 0.955 NPC268317
High Similarity 0.9464 NPC280001
High Similarity 0.9397 NPC106659
High Similarity 0.9397 NPC160900
High Similarity 0.9397 NPC18984
High Similarity 0.9397 NPC229084
High Similarity 0.9304 NPC471877
High Similarity 0.9211 NPC277460
High Similarity 0.9138 NPC189844
High Similarity 0.9138 NPC269843
High Similarity 0.9138 NPC60962
High Similarity 0.9138 NPC224814
High Similarity 0.9138 NPC109083
High Similarity 0.9138 NPC14007
High Similarity 0.9 NPC276014
High Similarity 0.8983 NPC256167
High Similarity 0.8983 NPC286573
High Similarity 0.8934 NPC304622
High Similarity 0.8926 NPC123228
High Similarity 0.8926 NPC123722
High Similarity 0.8926 NPC276466
High Similarity 0.8926 NPC5018
High Similarity 0.8926 NPC151167
High Similarity 0.8843 NPC179777
High Similarity 0.8843 NPC84076
High Similarity 0.8843 NPC90128
High Similarity 0.8843 NPC303680
High Similarity 0.8839 NPC179309
High Similarity 0.8814 NPC158949
High Similarity 0.8772 NPC165106
High Similarity 0.8696 NPC294941
High Similarity 0.8689 NPC127937
High Similarity 0.8689 NPC92207
High Similarity 0.8678 NPC246704
High Similarity 0.8644 NPC69670
High Similarity 0.8624 NPC12714
High Similarity 0.8624 NPC310905
High Similarity 0.8621 NPC473264
High Similarity 0.8621 NPC47194
High Similarity 0.8621 NPC475815
High Similarity 0.8618 NPC64948
High Similarity 0.8607 NPC257589
High Similarity 0.8607 NPC289459
High Similarity 0.8607 NPC53305
High Similarity 0.8595 NPC257976
High Similarity 0.8595 NPC242372
High Similarity 0.8595 NPC4181
High Similarity 0.8595 NPC164778
High Similarity 0.856 NPC66905
High Similarity 0.8559 NPC159916
High Similarity 0.8548 NPC110313
High Similarity 0.8547 NPC9341
High Similarity 0.8547 NPC81067
High Similarity 0.8547 NPC123948
High Similarity 0.8537 NPC213552
High Similarity 0.8537 NPC120225
High Similarity 0.8525 NPC273686
High Similarity 0.8525 NPC312404
High Similarity 0.8512 NPC114298
High Similarity 0.85 NPC225245
Intermediate Similarity 0.8487 NPC37858
Intermediate Similarity 0.8475 NPC199209
Intermediate Similarity 0.8475 NPC212643
Intermediate Similarity 0.8468 NPC292792
Intermediate Similarity 0.8468 NPC194841
Intermediate Similarity 0.8443 NPC21238
Intermediate Similarity 0.8443 NPC163083
Intermediate Similarity 0.8443 NPC474691
Intermediate Similarity 0.843 NPC114845
Intermediate Similarity 0.8417 NPC222175
Intermediate Similarity 0.8413 NPC172673
Intermediate Similarity 0.8413 NPC339621
Intermediate Similarity 0.8413 NPC280399
Intermediate Similarity 0.8413 NPC233961
Intermediate Similarity 0.8407 NPC258171
Intermediate Similarity 0.8403 NPC470626
Intermediate Similarity 0.8403 NPC70744
Intermediate Similarity 0.8403 NPC474214
Intermediate Similarity 0.8403 NPC474040
Intermediate Similarity 0.8403 NPC164706
Intermediate Similarity 0.8403 NPC272471
Intermediate Similarity 0.8403 NPC124916
Intermediate Similarity 0.8403 NPC107588
Intermediate Similarity 0.8403 NPC137537
Intermediate Similarity 0.84 NPC478215
Intermediate Similarity 0.84 NPC226661
Intermediate Similarity 0.8374 NPC30216
Intermediate Similarity 0.8372 NPC95485
Intermediate Similarity 0.8372 NPC89504
Intermediate Similarity 0.8372 NPC88065
Intermediate Similarity 0.8362 NPC51698
Intermediate Similarity 0.8361 NPC288238
Intermediate Similarity 0.8349 NPC175298
Intermediate Similarity 0.8347 NPC204466
Intermediate Similarity 0.8347 NPC295317
Intermediate Similarity 0.8333 NPC254625
Intermediate Similarity 0.8333 NPC475961
Intermediate Similarity 0.8333 NPC83062
Intermediate Similarity 0.8333 NPC474320
Intermediate Similarity 0.832 NPC223807
Intermediate Similarity 0.8319 NPC39793
Intermediate Similarity 0.8319 NPC293619
Intermediate Similarity 0.8306 NPC87113
Intermediate Similarity 0.8306 NPC473626
Intermediate Similarity 0.8293 NPC108545
Intermediate Similarity 0.8293 NPC244876
Intermediate Similarity 0.8293 NPC470887
Intermediate Similarity 0.8293 NPC279379
Intermediate Similarity 0.8281 NPC153453
Intermediate Similarity 0.8281 NPC239302
Intermediate Similarity 0.8279 NPC201777
Intermediate Similarity 0.8279 NPC70752
Intermediate Similarity 0.8276 NPC245552
Intermediate Similarity 0.8268 NPC319282
Intermediate Similarity 0.8268 NPC275724
Intermediate Similarity 0.8268 NPC65935
Intermediate Similarity 0.8268 NPC477705
Intermediate Similarity 0.8268 NPC123196
Intermediate Similarity 0.8268 NPC215941
Intermediate Similarity 0.8268 NPC477694
Intermediate Similarity 0.8268 NPC311419
Intermediate Similarity 0.8268 NPC244246
Intermediate Similarity 0.8268 NPC137427
Intermediate Similarity 0.8264 NPC56214
Intermediate Similarity 0.8264 NPC474565
Intermediate Similarity 0.8264 NPC232316
Intermediate Similarity 0.8264 NPC242885
Intermediate Similarity 0.8264 NPC202474
Intermediate Similarity 0.8264 NPC344161
Intermediate Similarity 0.8264 NPC227217
Intermediate Similarity 0.8264 NPC95614
Intermediate Similarity 0.8264 NPC2058
Intermediate Similarity 0.8264 NPC117780
Intermediate Similarity 0.8264 NPC165133
Intermediate Similarity 0.8258 NPC474784
Intermediate Similarity 0.825 NPC205502
Intermediate Similarity 0.8246 NPC227894
Intermediate Similarity 0.824 NPC127604
Intermediate Similarity 0.8235 NPC111225
Intermediate Similarity 0.8235 NPC19290
Intermediate Similarity 0.8226 NPC20443
Intermediate Similarity 0.8226 NPC146886
Intermediate Similarity 0.8226 NPC60517
Intermediate Similarity 0.8217 NPC327410
Intermediate Similarity 0.8205 NPC165646
Intermediate Similarity 0.8203 NPC477706
Intermediate Similarity 0.8197 NPC207613
Intermediate Similarity 0.8197 NPC166759
Intermediate Similarity 0.8197 NPC472596
Intermediate Similarity 0.819 NPC137685
Intermediate Similarity 0.8182 NPC470962
Intermediate Similarity 0.8182 NPC44573
Intermediate Similarity 0.8182 NPC284409
Intermediate Similarity 0.8182 NPC57501
Intermediate Similarity 0.8182 NPC310338
Intermediate Similarity 0.8182 NPC281298
Intermediate Similarity 0.8182 NPC299406
Intermediate Similarity 0.8168 NPC90431
Intermediate Similarity 0.8168 NPC77955
Intermediate Similarity 0.8167 NPC469954
Intermediate Similarity 0.816 NPC3221
Intermediate Similarity 0.8154 NPC145769
Intermediate Similarity 0.8145 NPC238810
Intermediate Similarity 0.814 NPC245120
Intermediate Similarity 0.814 NPC5423
Intermediate Similarity 0.8136 NPC303522
Intermediate Similarity 0.8134 NPC472410
Intermediate Similarity 0.813 NPC477886
Intermediate Similarity 0.813 NPC126935
Intermediate Similarity 0.813 NPC312713
Intermediate Similarity 0.813 NPC301641
Intermediate Similarity 0.813 NPC310373
Intermediate Similarity 0.813 NPC54872
Intermediate Similarity 0.813 NPC312675
Intermediate Similarity 0.813 NPC65933
Intermediate Similarity 0.813 NPC172676
Intermediate Similarity 0.813 NPC470212
Intermediate Similarity 0.813 NPC473853
Intermediate Similarity 0.813 NPC80241
Intermediate Similarity 0.813 NPC38996
Intermediate Similarity 0.813 NPC193484
Intermediate Similarity 0.813 NPC113865
Intermediate Similarity 0.813 NPC57268
Intermediate Similarity 0.813 NPC262156
Intermediate Similarity 0.813 NPC184651
Intermediate Similarity 0.813 NPC324571
Intermediate Similarity 0.813 NPC160380
Intermediate Similarity 0.813 NPC343720
Intermediate Similarity 0.813 NPC216929
Intermediate Similarity 0.812 NPC55300
Intermediate Similarity 0.812 NPC203924
Intermediate Similarity 0.8103 NPC233731
Intermediate Similarity 0.8103 NPC7097
Intermediate Similarity 0.8103 NPC36108
Intermediate Similarity 0.8103 NPC127326
Intermediate Similarity 0.8103 NPC246358
Intermediate Similarity 0.8095 NPC154275
Intermediate Similarity 0.8092 NPC477301
Intermediate Similarity 0.808 NPC56332

Drug Structure

External Identifiers

TTD   DIB007838
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  396.16
ALogP  0.0222
MLogP  3.33
XLogP  3.885
HDA  2
HBD  0
Rotatable Bonds  14
TPSA  71.06
RO5 Violation  0