Drug Information

Drug ID:  NPD4978
Drug Name:  
Molecular Formula:  C22H23ClO5
Canonical SMILES:  OC(=O)CC/C=C/C[C@@H]1CO[C@@H](O[C@@H]1c1ccccc1O)c1ccccc1Cl
Standard InCHI:  InChI=1S/C22H23ClO5/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26)/b2-1+/t15-,21+,22+/m1/s1
Standard InCHIKey:  WHUIENZXNGAHQI-BNGKFCBFSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4978

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
Intermediate Similarity 0.7842 NPC288416
Intermediate Similarity 0.7724 NPC166180
Intermediate Similarity 0.7724 NPC471345
Intermediate Similarity 0.771 NPC153795
Intermediate Similarity 0.771 NPC290353
Intermediate Similarity 0.771 NPC42911
Intermediate Similarity 0.7698 NPC123704
Intermediate Similarity 0.7664 NPC469686
Intermediate Similarity 0.7622 NPC138777
Intermediate Similarity 0.7622 NPC478255
Intermediate Similarity 0.7622 NPC225384
Intermediate Similarity 0.7622 NPC246869
Intermediate Similarity 0.7622 NPC46137
Intermediate Similarity 0.7622 NPC235294
Intermediate Similarity 0.7591 NPC201402
Intermediate Similarity 0.7591 NPC469703
Intermediate Similarity 0.7591 NPC160854
Intermediate Similarity 0.7591 NPC469704
Intermediate Similarity 0.7586 NPC169398
Intermediate Similarity 0.7584 NPC31081
Intermediate Similarity 0.7584 NPC245219
Intermediate Similarity 0.7571 NPC126991
Intermediate Similarity 0.7571 NPC83218
Intermediate Similarity 0.7552 NPC17968
Intermediate Similarity 0.7552 NPC469705
Intermediate Similarity 0.7552 NPC470122
Intermediate Similarity 0.755 NPC226722
Intermediate Similarity 0.7535 NPC158673
Intermediate Similarity 0.7535 NPC225307
Intermediate Similarity 0.7518 NPC471157
Intermediate Similarity 0.75 NPC107120
Intermediate Similarity 0.75 NPC74320
Intermediate Similarity 0.7482 NPC471067
Intermediate Similarity 0.7482 NPC52097
Intermediate Similarity 0.7481 NPC175771
Intermediate Similarity 0.7481 NPC301651
Intermediate Similarity 0.7481 NPC306045
Intermediate Similarity 0.7481 NPC473556
Intermediate Similarity 0.7481 NPC265211
Intermediate Similarity 0.7467 NPC145319
Intermediate Similarity 0.7466 NPC886
Intermediate Similarity 0.7466 NPC34293
Intermediate Similarity 0.7466 NPC287597
Intermediate Similarity 0.7466 NPC34456
Intermediate Similarity 0.7465 NPC257947
Intermediate Similarity 0.7465 NPC66331
Intermediate Similarity 0.7448 NPC471066
Intermediate Similarity 0.7448 NPC269421
Intermediate Similarity 0.7448 NPC471095
Intermediate Similarity 0.7432 NPC65262
Intermediate Similarity 0.7432 NPC134260
Intermediate Similarity 0.7432 NPC101686
Intermediate Similarity 0.7432 NPC78363
Intermediate Similarity 0.7432 NPC87777
Intermediate Similarity 0.7432 NPC469364
Intermediate Similarity 0.7432 NPC262328
Intermediate Similarity 0.7429 NPC76465
Intermediate Similarity 0.7429 NPC232454
Intermediate Similarity 0.7429 NPC178449
Intermediate Similarity 0.7429 NPC38761
Intermediate Similarity 0.7429 NPC470907
Intermediate Similarity 0.7424 NPC63345
Intermediate Similarity 0.7419 NPC100818
Intermediate Similarity 0.7417 NPC478250
Intermediate Similarity 0.7415 NPC263829
Intermediate Similarity 0.7415 NPC123988
Intermediate Similarity 0.7415 NPC79957
Intermediate Similarity 0.7413 NPC219923
Intermediate Similarity 0.7413 NPC146540
Intermediate Similarity 0.741 NPC54972
Intermediate Similarity 0.741 NPC226712
Intermediate Similarity 0.741 NPC11724
Intermediate Similarity 0.7403 NPC4958
Intermediate Similarity 0.7403 NPC140722
Intermediate Similarity 0.7403 NPC302989
Intermediate Similarity 0.7403 NPC92054
Intermediate Similarity 0.7397 NPC185777
Intermediate Similarity 0.7397 NPC164172
Intermediate Similarity 0.7397 NPC215037
Intermediate Similarity 0.7394 NPC252114
Intermediate Similarity 0.7383 NPC62800
Intermediate Similarity 0.7383 NPC324262
Intermediate Similarity 0.7379 NPC476407
Intermediate Similarity 0.7379 NPC475067
Intermediate Similarity 0.7368 NPC96447
Intermediate Similarity 0.7368 NPC292443
Intermediate Similarity 0.7361 NPC214246
Intermediate Similarity 0.7361 NPC469549
Intermediate Similarity 0.7357 NPC100099
Intermediate Similarity 0.7357 NPC36016
Intermediate Similarity 0.7353 NPC148055
Intermediate Similarity 0.7353 NPC123559
Intermediate Similarity 0.7351 NPC65833
Intermediate Similarity 0.7343 NPC106677
Intermediate Similarity 0.7338 NPC476872
Intermediate Similarity 0.7333 NPC313193
Intermediate Similarity 0.7333 NPC157338
Intermediate Similarity 0.7329 NPC66643
Intermediate Similarity 0.7329 NPC476389
Intermediate Similarity 0.7329 NPC273984
Intermediate Similarity 0.7329 NPC254275
Intermediate Similarity 0.7324 NPC17809
Intermediate Similarity 0.7324 NPC188022
Intermediate Similarity 0.7324 NPC285040
Intermediate Similarity 0.7324 NPC103420
Intermediate Similarity 0.7324 NPC102540
Intermediate Similarity 0.7319 NPC38181
Intermediate Similarity 0.7319 NPC20230
Intermediate Similarity 0.7315 NPC301915
Intermediate Similarity 0.7315 NPC302583
Intermediate Similarity 0.7315 NPC261292
Intermediate Similarity 0.7315 NPC84789
Intermediate Similarity 0.7315 NPC100558
Intermediate Similarity 0.7315 NPC124149
Intermediate Similarity 0.7315 NPC260425
Intermediate Similarity 0.7315 NPC310252
Intermediate Similarity 0.731 NPC30390
Intermediate Similarity 0.7305 NPC477152
Intermediate Similarity 0.7303 NPC204644
Intermediate Similarity 0.7299 NPC476266
Intermediate Similarity 0.7293 NPC183700
Intermediate Similarity 0.729 NPC120728
Intermediate Similarity 0.7285 NPC134405
Intermediate Similarity 0.7285 NPC210192
Intermediate Similarity 0.7285 NPC476385
Intermediate Similarity 0.7285 NPC5155
Intermediate Similarity 0.7279 NPC114116
Intermediate Similarity 0.7279 NPC2363
Intermediate Similarity 0.7279 NPC28637
Intermediate Similarity 0.7273 NPC320734
Intermediate Similarity 0.7273 NPC283049
Intermediate Similarity 0.7273 NPC276212
Intermediate Similarity 0.7273 NPC50315
Intermediate Similarity 0.7273 NPC26879
Intermediate Similarity 0.7273 NPC230479
Intermediate Similarity 0.7273 NPC199928
Intermediate Similarity 0.7267 NPC81515
Intermediate Similarity 0.7267 NPC171134
Intermediate Similarity 0.7267 NPC197316
Intermediate Similarity 0.7267 NPC321184
Intermediate Similarity 0.7267 NPC205195
Intermediate Similarity 0.7267 NPC68092
Intermediate Similarity 0.7267 NPC476383
Intermediate Similarity 0.7267 NPC321638
Intermediate Similarity 0.7267 NPC328273
Intermediate Similarity 0.7267 NPC64141
Intermediate Similarity 0.7267 NPC89105
Intermediate Similarity 0.7267 NPC472350
Intermediate Similarity 0.7266 NPC258979
Intermediate Similarity 0.7266 NPC8283
Intermediate Similarity 0.7266 NPC93398
Intermediate Similarity 0.7266 NPC328485
Intermediate Similarity 0.7261 NPC93619
Intermediate Similarity 0.726 NPC281798
Intermediate Similarity 0.726 NPC250727
Intermediate Similarity 0.726 NPC254819
Intermediate Similarity 0.7259 NPC176730
Intermediate Similarity 0.7259 NPC123175
Intermediate Similarity 0.7259 NPC190212
Intermediate Similarity 0.7255 NPC202391
Intermediate Similarity 0.7255 NPC232228
Intermediate Similarity 0.7255 NPC296659
Intermediate Similarity 0.7255 NPC184464
Intermediate Similarity 0.7255 NPC251062
Intermediate Similarity 0.7254 NPC134195
Intermediate Similarity 0.7254 NPC33402
Intermediate Similarity 0.7254 NPC86502
Intermediate Similarity 0.7254 NPC197351
Intermediate Similarity 0.7254 NPC246648
Intermediate Similarity 0.7254 NPC106914
Intermediate Similarity 0.725 NPC228357
Intermediate Similarity 0.725 NPC127406
Intermediate Similarity 0.7248 NPC92932
Intermediate Similarity 0.7248 NPC472132
Intermediate Similarity 0.7244 NPC22137
Intermediate Similarity 0.7244 NPC287294
Intermediate Similarity 0.7241 NPC97326
Intermediate Similarity 0.7241 NPC218003
Intermediate Similarity 0.7241 NPC253595
Intermediate Similarity 0.7237 NPC230718
Intermediate Similarity 0.7237 NPC84207
Intermediate Similarity 0.7237 NPC140502
Intermediate Similarity 0.7237 NPC164599
Intermediate Similarity 0.7237 NPC472353
Intermediate Similarity 0.7237 NPC296643
Intermediate Similarity 0.7237 NPC5253
Intermediate Similarity 0.7237 NPC265648
Intermediate Similarity 0.7237 NPC222433
Intermediate Similarity 0.7237 NPC128337
Intermediate Similarity 0.7237 NPC139976
Intermediate Similarity 0.7237 NPC49542
Intermediate Similarity 0.7234 NPC476142
Intermediate Similarity 0.7234 NPC174977
Intermediate Similarity 0.7234 NPC132518
Intermediate Similarity 0.7234 NPC255026
Intermediate Similarity 0.7234 NPC477151
Intermediate Similarity 0.7233 NPC185103
Intermediate Similarity 0.7226 NPC474422
Intermediate Similarity 0.7226 NPC97240
Intermediate Similarity 0.7222 NPC156692

Drug Structure

External Identifiers

TTD   DIB010411
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   23654676
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  402.12
ALogP  0.3439
MLogP  3.22
XLogP  5.046
HDA  4
HBD  2
Rotatable Bonds  10
TPSA  75.99
RO5 Violation  1