Drug Information

Drug ID:  NPD368
Drug Name:  Sobrerol
Molecular Formula:  C10H18O2
Canonical SMILES:  CC1=CC[C@@H](C[C@@H]1O)C(O)(C)C
Standard InCHI:  InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9-/m0/s1
Standard InCHIKey:  OMDMTHRBGUBUCO-IUCAKERBSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD368

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 NPC207007
High Similarity 1.0 NPC321867
High Similarity 1.0 NPC68679
High Similarity 0.9153 NPC66020
High Similarity 0.8947 NPC251666
High Similarity 0.8947 NPC232247
High Similarity 0.873 NPC326310
High Similarity 0.8667 NPC475931
High Similarity 0.8636 NPC23954
High Similarity 0.8525 NPC99487
High Similarity 0.8525 NPC240506
High Similarity 0.85 NPC155025
Intermediate Similarity 0.8438 NPC267027
Intermediate Similarity 0.8413 NPC300593
Intermediate Similarity 0.8305 NPC130209
Intermediate Similarity 0.8305 NPC148163
Intermediate Similarity 0.8305 NPC148216
Intermediate Similarity 0.8281 NPC471200
Intermediate Similarity 0.8246 NPC214584
Intermediate Similarity 0.8246 NPC26906
Intermediate Similarity 0.8235 NPC265485
Intermediate Similarity 0.8235 NPC220939
Intermediate Similarity 0.8197 NPC181872
Intermediate Similarity 0.8197 NPC226848
Intermediate Similarity 0.8167 NPC48891
Intermediate Similarity 0.8154 NPC202017
Intermediate Similarity 0.8125 NPC96793
Intermediate Similarity 0.8125 NPC323424
Intermediate Similarity 0.8103 NPC35519
Intermediate Similarity 0.8103 NPC157781
Intermediate Similarity 0.8103 NPC306195
Intermediate Similarity 0.8103 NPC181255
Intermediate Similarity 0.8103 NPC179169
Intermediate Similarity 0.8065 NPC122239
Intermediate Similarity 0.806 NPC471560
Intermediate Similarity 0.803 NPC114651
Intermediate Similarity 0.803 NPC82337
Intermediate Similarity 0.8 NPC227135
Intermediate Similarity 0.7969 NPC473508
Intermediate Similarity 0.7941 NPC34834
Intermediate Similarity 0.7931 NPC244038
Intermediate Similarity 0.791 NPC96484
Intermediate Similarity 0.7879 NPC311736
Intermediate Similarity 0.7846 NPC107540
Intermediate Similarity 0.7826 NPC164022
Intermediate Similarity 0.7826 NPC471272
Intermediate Similarity 0.7812 NPC475251
Intermediate Similarity 0.7797 NPC177112
Intermediate Similarity 0.7797 NPC40417
Intermediate Similarity 0.7797 NPC71506
Intermediate Similarity 0.7797 NPC294358
Intermediate Similarity 0.7794 NPC473893
Intermediate Similarity 0.7794 NPC474248
Intermediate Similarity 0.7778 NPC477426
Intermediate Similarity 0.7778 NPC477425
Intermediate Similarity 0.7778 NPC474826
Intermediate Similarity 0.7778 NPC477427
Intermediate Similarity 0.7761 NPC73603
Intermediate Similarity 0.7761 NPC163290
Intermediate Similarity 0.7746 NPC133580
Intermediate Similarity 0.7727 NPC308844
Intermediate Similarity 0.7714 NPC130665
Intermediate Similarity 0.7692 NPC174956
Intermediate Similarity 0.7692 NPC473759
Intermediate Similarity 0.7692 NPC474155
Intermediate Similarity 0.7681 NPC92801
Intermediate Similarity 0.7647 NPC117804
Intermediate Similarity 0.7647 NPC471238
Intermediate Similarity 0.7647 NPC224532
Intermediate Similarity 0.7639 NPC265588
Intermediate Similarity 0.7606 NPC476366
Intermediate Similarity 0.7606 NPC201048
Intermediate Similarity 0.7571 NPC242992
Intermediate Similarity 0.7571 NPC477792
Intermediate Similarity 0.7538 NPC225342
Intermediate Similarity 0.7536 NPC239373
Intermediate Similarity 0.7536 NPC329989
Intermediate Similarity 0.7534 NPC470711
Intermediate Similarity 0.7534 NPC40049
Intermediate Similarity 0.7534 NPC91594
Intermediate Similarity 0.7534 NPC470758
Intermediate Similarity 0.75 NPC68014
Intermediate Similarity 0.75 NPC136813
Intermediate Similarity 0.75 NPC477791
Intermediate Similarity 0.75 NPC171225
Intermediate Similarity 0.75 NPC259299
Intermediate Similarity 0.75 NPC32832
Intermediate Similarity 0.7465 NPC14352
Intermediate Similarity 0.7465 NPC259049
Intermediate Similarity 0.7465 NPC234527
Intermediate Similarity 0.7463 NPC19569
Intermediate Similarity 0.7458 NPC329773
Intermediate Similarity 0.7432 NPC478122
Intermediate Similarity 0.7424 NPC83200
Intermediate Similarity 0.7419 NPC329686
Intermediate Similarity 0.7419 NPC281590
Intermediate Similarity 0.7397 NPC470749
Intermediate Similarity 0.7391 NPC167527
Intermediate Similarity 0.7391 NPC305698
Intermediate Similarity 0.7377 NPC474496
Intermediate Similarity 0.7368 NPC476646
Intermediate Similarity 0.7368 NPC165651
Intermediate Similarity 0.7368 NPC24824
Intermediate Similarity 0.7368 NPC210560
Intermediate Similarity 0.7361 NPC190859
Intermediate Similarity 0.7333 NPC474495
Intermediate Similarity 0.7333 NPC473672
Intermediate Similarity 0.7324 NPC471271
Intermediate Similarity 0.7324 NPC471268
Intermediate Similarity 0.7324 NPC95863
Intermediate Similarity 0.7324 NPC167706
Intermediate Similarity 0.7313 NPC309300
Intermediate Similarity 0.7313 NPC225415
Intermediate Similarity 0.7313 NPC290367
Intermediate Similarity 0.7308 NPC83702
Intermediate Similarity 0.7286 NPC304690
Intermediate Similarity 0.7286 NPC234511
Intermediate Similarity 0.7286 NPC74722
Intermediate Similarity 0.7273 NPC282694
Intermediate Similarity 0.7273 NPC79576
Intermediate Similarity 0.7273 NPC87489
Intermediate Similarity 0.7273 NPC194208
Intermediate Similarity 0.7273 NPC49964
Intermediate Similarity 0.726 NPC171148
Intermediate Similarity 0.726 NPC313185
Intermediate Similarity 0.726 NPC313179
Intermediate Similarity 0.726 NPC69383
Intermediate Similarity 0.7246 NPC69649
Intermediate Similarity 0.7246 NPC68703
Intermediate Similarity 0.7237 NPC96362
Intermediate Similarity 0.7237 NPC206062
Intermediate Similarity 0.7237 NPC295131
Intermediate Similarity 0.7222 NPC323437
Intermediate Similarity 0.7222 NPC29542
Intermediate Similarity 0.7222 NPC474140
Intermediate Similarity 0.7222 NPC186042
Intermediate Similarity 0.7222 NPC201562
Intermediate Similarity 0.7222 NPC329763
Intermediate Similarity 0.7213 NPC35756
Intermediate Similarity 0.7206 NPC473722
Intermediate Similarity 0.7206 NPC287339
Intermediate Similarity 0.7206 NPC258595
Intermediate Similarity 0.7206 NPC61503
Intermediate Similarity 0.72 NPC13823
Intermediate Similarity 0.72 NPC167891
Intermediate Similarity 0.72 NPC68119
Intermediate Similarity 0.72 NPC83351
Intermediate Similarity 0.7188 NPC52012
Intermediate Similarity 0.7183 NPC189745
Intermediate Similarity 0.7167 NPC26960
Intermediate Similarity 0.7167 NPC474460
Intermediate Similarity 0.7167 NPC182102
Intermediate Similarity 0.7164 NPC81615
Intermediate Similarity 0.7162 NPC244488
Intermediate Similarity 0.7162 NPC253190
Intermediate Similarity 0.7162 NPC247325
Intermediate Similarity 0.7162 NPC170148
Intermediate Similarity 0.7143 NPC266578
Intermediate Similarity 0.7143 NPC249423
Intermediate Similarity 0.7143 NPC84824
Intermediate Similarity 0.7143 NPC298299
Intermediate Similarity 0.7143 NPC208999
Intermediate Similarity 0.7143 NPC67508
Intermediate Similarity 0.7143 NPC264245
Intermediate Similarity 0.7125 NPC255143
Intermediate Similarity 0.7123 NPC306727
Intermediate Similarity 0.7123 NPC309178
Intermediate Similarity 0.7123 NPC215050
Intermediate Similarity 0.7121 NPC471081
Intermediate Similarity 0.7121 NPC19241
Intermediate Similarity 0.7105 NPC47982
Intermediate Similarity 0.7105 NPC81306
Intermediate Similarity 0.7105 NPC30986
Intermediate Similarity 0.7105 NPC109546
Intermediate Similarity 0.7105 NPC143182
Intermediate Similarity 0.7105 NPC209430
Intermediate Similarity 0.7105 NPC84694
Intermediate Similarity 0.7105 NPC28862
Intermediate Similarity 0.7105 NPC31258
Intermediate Similarity 0.7101 NPC279434
Intermediate Similarity 0.7101 NPC250977
Intermediate Similarity 0.7089 NPC231310
Intermediate Similarity 0.7089 NPC205845
Intermediate Similarity 0.7083 NPC471662
Intermediate Similarity 0.7083 NPC472254
Intermediate Similarity 0.7067 NPC85105
Intermediate Similarity 0.7067 NPC476703
Intermediate Similarity 0.7067 NPC149550
Intermediate Similarity 0.7067 NPC130136
Intermediate Similarity 0.7067 NPC203403
Intermediate Similarity 0.7067 NPC74995
Intermediate Similarity 0.7059 NPC101128
Intermediate Similarity 0.7051 NPC101462
Intermediate Similarity 0.7051 NPC296701
Intermediate Similarity 0.7051 NPC471408
Intermediate Similarity 0.7051 NPC109938
Intermediate Similarity 0.7051 NPC218616
Intermediate Similarity 0.7051 NPC202389
Intermediate Similarity 0.7051 NPC122945
Intermediate Similarity 0.7051 NPC155521

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  170.13
ALogP  0.5492
MLogP  2.34
XLogP  0.761
HDA  2
HBD  2
Rotatable Bonds  6
TPSA  40.46
RO5 Violation  0