Drug Information

Drug ID:  NPD1696
Drug Name:  Irofulven
Molecular Formula:  C15H18O3
Canonical SMILES:  OCC1=C(C)C=C2C1=C(C)C1([C@@](C2=O)(C)O)CC1
Standard InCHI:  InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1
Standard InCHIKey:  NICJCIQSJJKZAH-AWEZNQCLSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1696

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 0.8864 NPC181393
High Similarity 0.8864 NPC217624
Intermediate Similarity 0.7816 NPC93590
Intermediate Similarity 0.7765 NPC475994
Intermediate Similarity 0.7753 NPC187529
Intermediate Similarity 0.7711 NPC215050
Intermediate Similarity 0.7701 NPC470298
Intermediate Similarity 0.7701 NPC6663
Intermediate Similarity 0.7647 NPC476007
Intermediate Similarity 0.764 NPC40687
Intermediate Similarity 0.7619 NPC474885
Intermediate Similarity 0.7561 NPC173321
Intermediate Similarity 0.7558 NPC62336
Intermediate Similarity 0.7556 NPC474853
Intermediate Similarity 0.7556 NPC15807
Intermediate Similarity 0.7556 NPC179006
Intermediate Similarity 0.7531 NPC45264
Intermediate Similarity 0.7528 NPC169941
Intermediate Similarity 0.7528 NPC251475
Intermediate Similarity 0.7527 NPC38952
Intermediate Similarity 0.7474 NPC299100
Intermediate Similarity 0.7473 NPC194417
Intermediate Similarity 0.7473 NPC472974
Intermediate Similarity 0.7471 NPC170394
Intermediate Similarity 0.7471 NPC308038
Intermediate Similarity 0.747 NPC474884
Intermediate Similarity 0.7447 NPC116726
Intermediate Similarity 0.7444 NPC472326
Intermediate Similarity 0.7444 NPC476412
Intermediate Similarity 0.7442 NPC266193
Intermediate Similarity 0.7442 NPC257666
Intermediate Similarity 0.7442 NPC203403
Intermediate Similarity 0.7419 NPC36668
Intermediate Similarity 0.7419 NPC118011
Intermediate Similarity 0.7419 NPC472973
Intermediate Similarity 0.7396 NPC476245
Intermediate Similarity 0.7396 NPC180950
Intermediate Similarity 0.7391 NPC471792
Intermediate Similarity 0.7386 NPC471514
Intermediate Similarity 0.7386 NPC45495
Intermediate Similarity 0.7381 NPC186042
Intermediate Similarity 0.7381 NPC247586
Intermediate Similarity 0.7379 NPC163004
Intermediate Similarity 0.7368 NPC109305
Intermediate Similarity 0.7368 NPC134826
Intermediate Similarity 0.7363 NPC70685
Intermediate Similarity 0.7363 NPC36350
Intermediate Similarity 0.7363 NPC476426
Intermediate Similarity 0.7356 NPC478122
Intermediate Similarity 0.7349 NPC286154
Intermediate Similarity 0.734 NPC474209
Intermediate Similarity 0.734 NPC230332
Intermediate Similarity 0.734 NPC475823
Intermediate Similarity 0.734 NPC134321
Intermediate Similarity 0.7333 NPC66764
Intermediate Similarity 0.7333 NPC64600
Intermediate Similarity 0.7333 NPC110150
Intermediate Similarity 0.7327 NPC72255
Intermediate Similarity 0.7326 NPC263582
Intermediate Similarity 0.7326 NPC470525
Intermediate Similarity 0.7326 NPC472305
Intermediate Similarity 0.7326 NPC250621
Intermediate Similarity 0.732 NPC117133
Intermediate Similarity 0.7312 NPC474854
Intermediate Similarity 0.7312 NPC229612
Intermediate Similarity 0.7312 NPC7280
Intermediate Similarity 0.7308 NPC153036
Intermediate Similarity 0.7303 NPC121984
Intermediate Similarity 0.7292 NPC474882
Intermediate Similarity 0.7292 NPC472977
Intermediate Similarity 0.7292 NPC473162
Intermediate Similarity 0.7292 NPC472976
Intermediate Similarity 0.7292 NPC196227
Intermediate Similarity 0.7292 NPC474690
Intermediate Similarity 0.7283 NPC183736
Intermediate Similarity 0.7273 NPC19900
Intermediate Similarity 0.7273 NPC7232
Intermediate Similarity 0.7273 NPC281138
Intermediate Similarity 0.7263 NPC172101
Intermediate Similarity 0.7263 NPC475806
Intermediate Similarity 0.7263 NPC472978
Intermediate Similarity 0.7262 NPC84790
Intermediate Similarity 0.7262 NPC95863
Intermediate Similarity 0.7253 NPC230527
Intermediate Similarity 0.7253 NPC7927
Intermediate Similarity 0.7245 NPC474785
Intermediate Similarity 0.7245 NPC161147
Intermediate Similarity 0.7245 NPC208094
Intermediate Similarity 0.7245 NPC471916
Intermediate Similarity 0.7245 NPC474938
Intermediate Similarity 0.7241 NPC149550
Intermediate Similarity 0.7241 NPC86917
Intermediate Similarity 0.7241 NPC82666
Intermediate Similarity 0.7241 NPC97173
Intermediate Similarity 0.7241 NPC85105
Intermediate Similarity 0.7238 NPC158523
Intermediate Similarity 0.7238 NPC475937
Intermediate Similarity 0.7234 NPC119416
Intermediate Similarity 0.7234 NPC472475
Intermediate Similarity 0.7234 NPC472983
Intermediate Similarity 0.7234 NPC472688
Intermediate Similarity 0.7234 NPC472489
Intermediate Similarity 0.7234 NPC472676
Intermediate Similarity 0.7234 NPC309603
Intermediate Similarity 0.7234 NPC472477
Intermediate Similarity 0.7234 NPC473999
Intermediate Similarity 0.7228 NPC473624
Intermediate Similarity 0.7228 NPC311612
Intermediate Similarity 0.7228 NPC131366
Intermediate Similarity 0.7222 NPC158411
Intermediate Similarity 0.7222 NPC153651
Intermediate Similarity 0.7222 NPC38796
Intermediate Similarity 0.7216 NPC280725
Intermediate Similarity 0.7216 NPC259286
Intermediate Similarity 0.72 NPC470184
Intermediate Similarity 0.7195 NPC96962
Intermediate Similarity 0.7191 NPC172013
Intermediate Similarity 0.7191 NPC74086
Intermediate Similarity 0.7191 NPC472301
Intermediate Similarity 0.7188 NPC69454
Intermediate Similarity 0.7188 NPC12722
Intermediate Similarity 0.7176 NPC29542
Intermediate Similarity 0.7176 NPC323437
Intermediate Similarity 0.7176 NPC153660
Intermediate Similarity 0.7176 NPC201562
Intermediate Similarity 0.7174 NPC132629
Intermediate Similarity 0.7174 NPC109528
Intermediate Similarity 0.7174 NPC32037
Intermediate Similarity 0.7174 NPC15838
Intermediate Similarity 0.7172 NPC103051
Intermediate Similarity 0.7172 NPC471717
Intermediate Similarity 0.7159 NPC169095
Intermediate Similarity 0.7159 NPC231739
Intermediate Similarity 0.7159 NPC172066
Intermediate Similarity 0.7159 NPC248624
Intermediate Similarity 0.7158 NPC128672
Intermediate Similarity 0.7158 NPC129913
Intermediate Similarity 0.7158 NPC48010
Intermediate Similarity 0.7157 NPC472868
Intermediate Similarity 0.7156 NPC472760
Intermediate Similarity 0.7143 NPC470165
Intermediate Similarity 0.7143 NPC57370
Intermediate Similarity 0.7143 NPC250757
Intermediate Similarity 0.7143 NPC471463
Intermediate Similarity 0.7143 NPC297398
Intermediate Similarity 0.7143 NPC301534
Intermediate Similarity 0.7143 NPC249954
Intermediate Similarity 0.7143 NPC105173
Intermediate Similarity 0.7129 NPC473424
Intermediate Similarity 0.7129 NPC87351
Intermediate Similarity 0.7128 NPC474677
Intermediate Similarity 0.7128 NPC58271
Intermediate Similarity 0.7128 NPC471791
Intermediate Similarity 0.7128 NPC471793
Intermediate Similarity 0.7126 NPC7629
Intermediate Similarity 0.7126 NPC151622
Intermediate Similarity 0.7113 NPC474328
Intermediate Similarity 0.7113 NPC78159
Intermediate Similarity 0.7113 NPC8993
Intermediate Similarity 0.7111 NPC119229
Intermediate Similarity 0.7111 NPC136150
Intermediate Similarity 0.7108 NPC117804
Intermediate Similarity 0.7103 NPC477091
Intermediate Similarity 0.7103 NPC71889
Intermediate Similarity 0.71 NPC470074
Intermediate Similarity 0.71 NPC472644
Intermediate Similarity 0.7097 NPC476043
Intermediate Similarity 0.7097 NPC20688
Intermediate Similarity 0.7097 NPC94666
Intermediate Similarity 0.7097 NPC179591
Intermediate Similarity 0.7097 NPC327115
Intermediate Similarity 0.7097 NPC472985
Intermediate Similarity 0.7097 NPC472986
Intermediate Similarity 0.7093 NPC122244
Intermediate Similarity 0.7091 NPC180640
Intermediate Similarity 0.7083 NPC475441
Intermediate Similarity 0.7083 NPC185936
Intermediate Similarity 0.7083 NPC472975
Intermediate Similarity 0.7083 NPC212948
Intermediate Similarity 0.7083 NPC99380
Intermediate Similarity 0.7083 NPC168027
Intermediate Similarity 0.7083 NPC473998
Intermediate Similarity 0.7083 NPC63748
Intermediate Similarity 0.7079 NPC27817
Intermediate Similarity 0.7071 NPC170131
Intermediate Similarity 0.7071 NPC99726
Intermediate Similarity 0.7071 NPC471815
Intermediate Similarity 0.7065 NPC302360
Intermediate Similarity 0.7065 NPC237712
Intermediate Similarity 0.7065 NPC472265
Intermediate Similarity 0.7059 NPC249187
Intermediate Similarity 0.7059 NPC247957
Intermediate Similarity 0.7059 NPC111323
Intermediate Similarity 0.7053 NPC210216
Intermediate Similarity 0.7053 NPC474918
Intermediate Similarity 0.7053 NPC123912
Intermediate Similarity 0.7053 NPC68148
Intermediate Similarity 0.7053 NPC65615
Intermediate Similarity 0.7048 NPC214644
Intermediate Similarity 0.7045 NPC197659

Drug Structure

External Identifiers

TTD   DNCL002729
DrugBank   DB05786
ChEMBL   CHEMBL118218
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   148189
ChEBI   135002
CAS Number  158440-71-2

Drug Properties

Molecular Weight  246.13
ALogP  0.4462
MLogP  2.78
XLogP  0.062
HDA  3
HBD  2
Rotatable Bonds  6
TPSA  57.53
RO5 Violation  0