Drug Information

Drug ID:  NPD444
Drug Name:  Benzylthiouracil
Molecular Formula:  C11H10N2OS
Canonical SMILES:  Oc1cc(Cc2ccccc2)nc(n1)S
Standard InCHI:  InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
Standard InCHIKey:  PNXBXCRWXNESOV-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD444

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 0.8797 NPC224632
High Similarity 0.8696 NPC278874
High Similarity 0.865 NPC208060
High Similarity 0.8589 NPC105758
High Similarity 0.8589 NPC476688
High Similarity 0.8589 NPC476686
High Similarity 0.8528 NPC164664
Intermediate Similarity 0.8452 NPC144114
Intermediate Similarity 0.8343 NPC477891
Intermediate Similarity 0.7955 NPC230805
Intermediate Similarity 0.7898 NPC254762
Intermediate Similarity 0.7853 NPC472289
Intermediate Similarity 0.7516 NPC60553
Intermediate Similarity 0.7229 NPC161292
Intermediate Similarity 0.7168 NPC47298
Intermediate Similarity 0.7168 NPC315214
Intermediate Similarity 0.7126 NPC159319
Intermediate Similarity 0.7126 NPC32028
Intermediate Similarity 0.7126 NPC97367
Intermediate Similarity 0.7059 NPC153769
Remote Similarity 0.697 NPC280853
Remote Similarity 0.6966 NPC126481
Remote Similarity 0.6954 NPC84508
Remote Similarity 0.6928 NPC285016
Remote Similarity 0.6928 NPC245657
Remote Similarity 0.6909 NPC471596
Remote Similarity 0.6897 NPC48317
Remote Similarity 0.6889 NPC471294
Remote Similarity 0.6889 NPC259545
Remote Similarity 0.6887 NPC248627
Remote Similarity 0.6875 NPC59779
Remote Similarity 0.6875 NPC471177
Remote Similarity 0.6875 NPC124542
Remote Similarity 0.6821 NPC26872
Remote Similarity 0.6805 NPC471598
Remote Similarity 0.6798 NPC471178
Remote Similarity 0.678 NPC177404
Remote Similarity 0.6763 NPC130570
Remote Similarity 0.6744 NPC314440
Remote Similarity 0.6744 NPC118135
Remote Similarity 0.6739 NPC232340
Remote Similarity 0.6721 NPC288943
Remote Similarity 0.6707 NPC471594
Remote Similarity 0.6705 NPC26850
Remote Similarity 0.6703 NPC249662
Remote Similarity 0.6685 NPC283152
Remote Similarity 0.6685 NPC314940
Remote Similarity 0.6685 NPC473764
Remote Similarity 0.6684 NPC320394
Remote Similarity 0.6683 NPC471603
Remote Similarity 0.6649 NPC42591
Remote Similarity 0.6649 NPC72980
Remote Similarity 0.6648 NPC473057
Remote Similarity 0.6647 NPC288445
Remote Similarity 0.6631 NPC133306
Remote Similarity 0.663 NPC44161
Remote Similarity 0.6612 NPC474409
Remote Similarity 0.6605 NPC278451
Remote Similarity 0.6596 NPC62069
Remote Similarity 0.6585 NPC62995
Remote Similarity 0.6579 NPC66083
Remote Similarity 0.6576 NPC303225
Remote Similarity 0.6564 NPC208751
Remote Similarity 0.655 NPC470404
Remote Similarity 0.655 NPC470394
Remote Similarity 0.655 NPC470403
Remote Similarity 0.6543 NPC75999
Remote Similarity 0.6536 NPC25899
Remote Similarity 0.6534 NPC36168
Remote Similarity 0.6524 NPC478032
Remote Similarity 0.6524 NPC168486
Remote Similarity 0.6524 NPC222592
Remote Similarity 0.65 NPC48192
Remote Similarity 0.6495 NPC329541
Remote Similarity 0.6474 NPC470395
Remote Similarity 0.6464 NPC118511
Remote Similarity 0.6458 NPC183805
Remote Similarity 0.6455 NPC39092
Remote Similarity 0.6455 NPC212535
Remote Similarity 0.6446 NPC256893
Remote Similarity 0.644 NPC314573
Remote Similarity 0.644 NPC61350
Remote Similarity 0.6429 NPC242209
Remote Similarity 0.6404 NPC120070
Remote Similarity 0.64 NPC114209
Remote Similarity 0.64 NPC257142
Remote Similarity 0.6393 NPC108469
Remote Similarity 0.639 NPC242923
Remote Similarity 0.6387 NPC94943
Remote Similarity 0.6385 NPC2497
Remote Similarity 0.6383 NPC88363
Remote Similarity 0.6378 NPC252590
Remote Similarity 0.6378 NPC280638
Remote Similarity 0.6364 NPC282531
Remote Similarity 0.6359 NPC280964
Remote Similarity 0.6359 NPC141915
Remote Similarity 0.6359 NPC114335
Remote Similarity 0.6354 NPC120798
Remote Similarity 0.6354 NPC194040
Remote Similarity 0.6347 NPC324611
Remote Similarity 0.634 NPC144381
Remote Similarity 0.6335 NPC285923
Remote Similarity 0.6335 NPC190007
Remote Similarity 0.6333 NPC250178
Remote Similarity 0.6327 NPC45850
Remote Similarity 0.6321 NPC206186
Remote Similarity 0.6321 NPC46580
Remote Similarity 0.6319 NPC79911
Remote Similarity 0.6308 NPC469390
Remote Similarity 0.6292 NPC284348
Remote Similarity 0.6283 NPC220765
Remote Similarity 0.6283 NPC472066
Remote Similarity 0.6283 NPC472067
Remote Similarity 0.6283 NPC472031
Remote Similarity 0.6278 NPC477889
Remote Similarity 0.6278 NPC141353
Remote Similarity 0.6267 NPC472068
Remote Similarity 0.6264 NPC322644
Remote Similarity 0.6263 NPC472193
Remote Similarity 0.625 NPC204717
Remote Similarity 0.6244 NPC18348
Remote Similarity 0.6243 NPC96890
Remote Similarity 0.6243 NPC184964
Remote Similarity 0.6242 NPC476140
Remote Similarity 0.6237 NPC238242
Remote Similarity 0.6233 NPC103687
Remote Similarity 0.6233 NPC132631
Remote Similarity 0.6231 NPC474188
Remote Similarity 0.6226 NPC148140
Remote Similarity 0.6223 NPC312872
Remote Similarity 0.6218 NPC314002
Remote Similarity 0.6205 NPC471311
Remote Similarity 0.6205 NPC471313
Remote Similarity 0.6203 NPC158129
Remote Similarity 0.6193 NPC324149
Remote Similarity 0.6188 NPC81561
Remote Similarity 0.6186 NPC171171
Remote Similarity 0.6182 NPC151489
Remote Similarity 0.6175 NPC131718
Remote Similarity 0.6171 NPC30540
Remote Similarity 0.6167 NPC9729
Remote Similarity 0.6162 NPC230403
Remote Similarity 0.6161 NPC295452
Remote Similarity 0.6161 NPC171393
Remote Similarity 0.6154 NPC116573
Remote Similarity 0.615 NPC224928
Remote Similarity 0.6149 NPC162689
Remote Similarity 0.6149 NPC54102
Remote Similarity 0.6146 NPC477113
Remote Similarity 0.614 NPC51854
Remote Similarity 0.6139 NPC249040
Remote Similarity 0.6138 NPC317054
Remote Similarity 0.6131 NPC276517
Remote Similarity 0.6127 NPC317572
Remote Similarity 0.6127 NPC53144
Remote Similarity 0.6122 NPC246700
Remote Similarity 0.6122 NPC128751
Remote Similarity 0.6119 NPC192315
Remote Similarity 0.6119 NPC306376
Remote Similarity 0.6111 NPC99666
Remote Similarity 0.6108 NPC476118
Remote Similarity 0.6108 NPC212125
Remote Similarity 0.6106 NPC309845
Remote Similarity 0.6105 NPC150048
Remote Similarity 0.6105 NPC203754
Remote Similarity 0.6103 NPC204385
Remote Similarity 0.6095 NPC476689
Remote Similarity 0.6095 NPC476687
Remote Similarity 0.6095 NPC476685
Remote Similarity 0.6091 NPC106833
Remote Similarity 0.6091 NPC469497
Remote Similarity 0.6089 NPC476167
Remote Similarity 0.6089 NPC280714
Remote Similarity 0.6087 NPC477111
Remote Similarity 0.6082 NPC84478
Remote Similarity 0.608 NPC79293
Remote Similarity 0.608 NPC42483
Remote Similarity 0.608 NPC279401
Remote Similarity 0.6074 NPC215519
Remote Similarity 0.6071 NPC226662
Remote Similarity 0.607 NPC77555
Remote Similarity 0.607 NPC90229
Remote Similarity 0.607 NPC243834
Remote Similarity 0.607 NPC70956
Remote Similarity 0.607 NPC153042
Remote Similarity 0.6066 NPC237740
Remote Similarity 0.6062 NPC314394
Remote Similarity 0.6062 NPC206201
Remote Similarity 0.6053 NPC95898
Remote Similarity 0.6051 NPC476341
Remote Similarity 0.6051 NPC295158
Remote Similarity 0.6049 NPC200836
Remote Similarity 0.6049 NPC469440
Remote Similarity 0.6045 NPC160666
Remote Similarity 0.6044 NPC63562
Remote Similarity 0.6042 NPC42979
Remote Similarity 0.6031 NPC48938
Remote Similarity 0.6028 NPC308906
Remote Similarity 0.6023 NPC184437
Remote Similarity 0.6022 NPC102423

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  218.05
ALogP  0.3719
MLogP  2.23
XLogP  4.191
HDA  2
HBD  1
Rotatable Bonds  4
TPSA  84.81
RO5 Violation  0