Natural Product: NPC110264

Natural Product ID:  NPC110264
Common Name:   3,4-Dimethylbenzonitrile
IUPAC Name:   3,4-dimethylbenzonitrile
Synonyms:  
Molecular Formula:   C9H9N
Standard InCHIKey:  OWISXYQFTOYGRO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3
Canonical SMILES:  N#Cc1ccc(c(c1)C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO20123 Actinidia polygama Species Actinidiaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 25 % 722757
NPT32 Organism Mus musculus Mus musculus LD50 > 300 mg/kg 722757

  Similar Natural Products in NPASS

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

●  The left chart: Distribution of similarity level between NPC110264 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9143 High Similarity NPC200936
0.8857 High Similarity NPC6107
0.8714 High Similarity NPC289915
0.8714 High Similarity NPC113837
0.8429 Intermediate Similarity NPC50266
0.8378 Intermediate Similarity NPC280135
0.8378 Intermediate Similarity NPC226999
0.8378 Intermediate Similarity NPC39799
0.8378 Intermediate Similarity NPC158028
0.8378 Intermediate Similarity NPC193578
0.8378 Intermediate Similarity NPC135433
0.8378 Intermediate Similarity NPC1008
0.8378 Intermediate Similarity NPC87099
0.8267 Intermediate Similarity NPC54269
0.8169 Intermediate Similarity NPC88566
0.8143 Intermediate Similarity NPC54368
0.8143 Intermediate Similarity NPC150196
0.8143 Intermediate Similarity NPC310758
0.8143 Intermediate Similarity NPC238023
0.8143 Intermediate Similarity NPC248705
0.8108 Intermediate Similarity NPC213570
0.8108 Intermediate Similarity NPC139416
0.8108 Intermediate Similarity NPC246822
0.8056 Intermediate Similarity NPC155172
0.8056 Intermediate Similarity NPC32312
0.8056 Intermediate Similarity NPC198023
0.8052 Intermediate Similarity NPC307195
0.8 Intermediate Similarity NPC147062
0.7945 Intermediate Similarity NPC178527
0.7922 Intermediate Similarity NPC258492
0.7922 Intermediate Similarity NPC96835
0.7917 Intermediate Similarity NPC45756
0.7887 Intermediate Similarity NPC135924
0.7857 Intermediate Similarity NPC64270
0.7857 Intermediate Similarity NPC8235
0.7848 Intermediate Similarity NPC249018
0.7848 Intermediate Similarity NPC3190
0.7838 Intermediate Similarity NPC267443
0.7778 Intermediate Similarity NPC71009
0.7778 Intermediate Similarity NPC29680
0.7778 Intermediate Similarity NPC66517
0.7763 Intermediate Similarity NPC72670
0.7763 Intermediate Similarity NPC251490
0.7714 Intermediate Similarity NPC212114
0.7714 Intermediate Similarity NPC65873
0.7714 Intermediate Similarity NPC300345
0.7714 Intermediate Similarity NPC120441
0.7671 Intermediate Similarity NPC21211
0.7654 Intermediate Similarity NPC159661
0.7639 Intermediate Similarity NPC210849
0.7595 Intermediate Similarity NPC276699
0.7571 Intermediate Similarity NPC198841
0.7571 Intermediate Similarity NPC269586
0.7568 Intermediate Similarity NPC291066
0.7564 Intermediate Similarity NPC1901
0.7561 Intermediate Similarity NPC315216
0.7558 Intermediate Similarity NPC60408
0.7531 Intermediate Similarity NPC245896
0.7531 Intermediate Similarity NPC66270
0.747 Intermediate Similarity NPC242628
0.7432 Intermediate Similarity NPC113670
0.7429 Intermediate Similarity NPC277704
0.7429 Intermediate Similarity NPC149436
0.7407 Intermediate Similarity NPC290638
0.7397 Intermediate Similarity NPC246588
0.7349 Intermediate Similarity NPC50063
0.7308 Intermediate Similarity NPC263385
0.726 Intermediate Similarity NPC169110
0.7209 Intermediate Similarity NPC267704
0.7123 Intermediate Similarity NPC36357
0.7123 Intermediate Similarity NPC114327
0.7108 Intermediate Similarity NPC255345
0.7089 Intermediate Similarity NPC229235
0.7067 Intermediate Similarity NPC22786
0.7045 Intermediate Similarity NPC160339
0.7045 Intermediate Similarity NPC307
0.7037 Intermediate Similarity NPC122327
0.7037 Intermediate Similarity NPC112609
0.7037 Intermediate Similarity NPC113000
0.7011 Intermediate Similarity NPC133162
0.6962 Remote Similarity NPC473206
0.6923 Remote Similarity NPC52330
0.6914 Remote Similarity NPC212463
0.6914 Remote Similarity NPC244738
0.6905 Remote Similarity NPC103488
0.6897 Remote Similarity NPC104070
0.6889 Remote Similarity NPC153308
0.6883 Remote Similarity NPC264470
0.6867 Remote Similarity NPC139658
0.6854 Remote Similarity NPC164526
0.6842 Remote Similarity NPC200745
0.6835 Remote Similarity NPC22760
0.6813 Remote Similarity NPC298115
0.6786 Remote Similarity NPC325662
0.6786 Remote Similarity NPC98269
0.675 Remote Similarity NPC297358
0.6747 Remote Similarity NPC98976
0.6744 Remote Similarity NPC285716
0.6744 Remote Similarity NPC157055
0.6744 Remote Similarity NPC17408
0.6739 Remote Similarity NPC173413
0.6739 Remote Similarity NPC26224
0.6739 Remote Similarity NPC277277
0.6711 Remote Similarity NPC45255
0.6667 Remote Similarity NPC231986
0.6667 Remote Similarity NPC220596
0.6667 Remote Similarity NPC271642
0.6667 Remote Similarity NPC219246
0.6667 Remote Similarity NPC133461
0.6667 Remote Similarity NPC125226
0.6625 Remote Similarity NPC311343
0.6596 Remote Similarity NPC314690
0.6596 Remote Similarity NPC153885
0.6596 Remote Similarity NPC155232
0.6591 Remote Similarity NPC230068
0.6588 Remote Similarity NPC298023
0.6585 Remote Similarity NPC74458
0.6582 Remote Similarity NPC36440
0.6579 Remote Similarity NPC147578
0.6548 Remote Similarity NPC189371
0.6543 Remote Similarity NPC98880
0.6526 Remote Similarity NPC238219
0.6526 Remote Similarity NPC289883
0.6522 Remote Similarity NPC157778
0.6512 Remote Similarity NPC12857
0.6512 Remote Similarity NPC224544
0.6506 Remote Similarity NPC285679
0.6494 Remote Similarity NPC200624
0.6489 Remote Similarity NPC103346
0.6489 Remote Similarity NPC470926
0.6484 Remote Similarity NPC258046
0.6477 Remote Similarity NPC145053
0.6463 Remote Similarity NPC95289
0.6458 Remote Similarity NPC260233
0.6444 Remote Similarity NPC168855
0.6429 Remote Similarity NPC299134
0.6421 Remote Similarity NPC128645
0.6421 Remote Similarity NPC323420
0.642 Remote Similarity NPC239931
0.642 Remote Similarity NPC78954
0.642 Remote Similarity NPC82770
0.6413 Remote Similarity NPC43945
0.6413 Remote Similarity NPC211237
0.6404 Remote Similarity NPC14326
0.64 Remote Similarity NPC239854
0.6392 Remote Similarity NPC219573
0.6392 Remote Similarity NPC185208
0.6386 Remote Similarity NPC208302
0.6386 Remote Similarity NPC326200
0.6386 Remote Similarity NPC121708
0.6386 Remote Similarity NPC125144
0.6374 Remote Similarity NPC474354
0.6374 Remote Similarity NPC252067
0.6364 Remote Similarity NPC192623
0.6364 Remote Similarity NPC475573
0.6364 Remote Similarity NPC475289
0.6364 Remote Similarity NPC328178
0.6344 Remote Similarity NPC267262
0.6344 Remote Similarity NPC111233
0.6344 Remote Similarity NPC30445
0.6341 Remote Similarity NPC5324
0.6341 Remote Similarity NPC16190
0.6341 Remote Similarity NPC235059
0.6341 Remote Similarity NPC169222
0.6333 Remote Similarity NPC197581
0.6333 Remote Similarity NPC172984
0.6333 Remote Similarity NPC119677
0.6333 Remote Similarity NPC39600
0.6333 Remote Similarity NPC474088
0.6327 Remote Similarity NPC239185
0.6327 Remote Similarity NPC226041
0.6327 Remote Similarity NPC324602
0.6322 Remote Similarity NPC50192
0.6316 Remote Similarity NPC284475
0.631 Remote Similarity NPC271437
0.6304 Remote Similarity NPC474211
0.6304 Remote Similarity NPC243166
0.6304 Remote Similarity NPC93843
0.6292 Remote Similarity NPC133050
0.6277 Remote Similarity NPC325709
0.6277 Remote Similarity NPC418308
0.6277 Remote Similarity NPC199567
0.6263 Remote Similarity NPC75724
0.6263 Remote Similarity NPC134882
0.6263 Remote Similarity NPC49994
0.625 Remote Similarity NPC188844
0.625 Remote Similarity NPC59677
0.625 Remote Similarity NPC1682
0.6235 Remote Similarity NPC108218
0.6235 Remote Similarity NPC208075
0.6211 Remote Similarity NPC19256
0.6207 Remote Similarity NPC9796
0.62 Remote Similarity NPC221825
0.6196 Remote Similarity NPC3210
0.6195 Remote Similarity NPC316896
0.619 Remote Similarity NPC155429
0.618 Remote Similarity NPC190567
0.618 Remote Similarity NPC309279
0.6162 Remote Similarity NPC265220
0.6146 Remote Similarity NPC475023

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC110264 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8571 High Similarity NPD173 Clinical (unspecified phase)
0.7442 Intermediate Similarity NPD3099 Discontinued
0.7436 Intermediate Similarity NPD294 Approved
0.7436 Intermediate Similarity NPD292 Approved
0.7432 Intermediate Similarity NPD675 Discontinued
0.7412 Intermediate Similarity NPD4544 Approved
0.7349 Intermediate Similarity NPD3979 Approved
0.7349 Intermediate Similarity NPD3904 Approved
0.7349 Intermediate Similarity NPD3981 Approved
0.7349 Intermediate Similarity NPD3903 Approved
0.7326 Intermediate Similarity NPD2205 Approved
0.7326 Intermediate Similarity NPD2208 Approved
0.7179 Intermediate Similarity NPD9497 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD4635 Approved
0.7079 Intermediate Similarity NPD5675 Discontinued
0.7037 Intermediate Similarity NPD9590 Approved
0.7037 Intermediate Similarity NPD9592 Approved
0.7037 Intermediate Similarity NPD9594 Approved
0.7037 Intermediate Similarity NPD80 Approved
0.7037 Intermediate Similarity NPD9591 Approved
0.7037 Intermediate Similarity NPD9588 Approved
0.7037 Intermediate Similarity NPD9593 Approved
0.7037 Intermediate Similarity NPD9589 Approved
0.7011 Intermediate Similarity NPD3427 Approved
0.7011 Intermediate Similarity NPD3429 Approved
0.6941 Remote Similarity NPD260 Discontinued
0.6914 Remote Similarity NPD9728 Phase 1
0.6905 Remote Similarity NPD9564 Approved
0.6905 Remote Similarity NPD79 Approved
0.6905 Remote Similarity NPD9563 Approved
0.686 Remote Similarity NPD3035 Approved
0.6854 Remote Similarity NPD4409 Approved
0.6854 Remote Similarity NPD4406 Approved
0.6842 Remote Similarity NPD5597 Approved
0.6842 Remote Similarity NPD5598 Approved
0.6829 Remote Similarity NPD505 Clinical (unspecified phase)
0.6824 Remote Similarity NPD589 Approved
0.6824 Remote Similarity NPD590 Approved
0.6818 Remote Similarity NPD785 Approved
0.6786 Remote Similarity NPD4144 Approved
0.6786 Remote Similarity NPD4147 Approved
0.6782 Remote Similarity NPD4170 Approved
0.6782 Remote Similarity NPD4701 Clinical (unspecified phase)
0.6782 Remote Similarity NPD4169 Approved
0.6778 Remote Similarity NPD3426 Approved
0.6778 Remote Similarity NPD3428 Approved
0.6774 Remote Similarity NPD4407 Approved
0.6774 Remote Similarity NPD4408 Approved
0.6774 Remote Similarity NPD4405 Approved
0.675 Remote Similarity NPD1673 Approved
0.6744 Remote Similarity NPD1617 Discontinued
0.6706 Remote Similarity NPD296 Approved
0.6706 Remote Similarity NPD295 Approved
0.6706 Remote Similarity NPD293 Approved
0.6705 Remote Similarity NPD4000 Phase 3
0.6705 Remote Similarity NPD2001 Discontinued
0.6703 Remote Similarity NPD1101 Approved
0.6703 Remote Similarity NPD3345 Approved
0.6702 Remote Similarity NPD2878 Approved
0.6702 Remote Similarity NPD3982 Approved
0.6702 Remote Similarity NPD3980 Approved
0.6702 Remote Similarity NPD4542 Approved
0.6702 Remote Similarity NPD4545 Approved
0.6667 Remote Similarity NPD713 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4026 Approved
0.6667 Remote Similarity NPD4027 Approved
0.663 Remote Similarity NPD771 Phase 3
0.6628 Remote Similarity NPD1053 Approved
0.6628 Remote Similarity NPD1051 Approved
0.6628 Remote Similarity NPD1052 Approved
0.6598 Remote Similarity NPD5832 Phase 3
0.6593 Remote Similarity NPD781 Approved
0.6593 Remote Similarity NPD780 Approved
0.6593 Remote Similarity NPD783 Approved
0.6593 Remote Similarity NPD782 Approved
0.6588 Remote Similarity NPD603 Approved
0.6562 Remote Similarity NPD5963 Phase 2
0.6562 Remote Similarity NPD5964 Phase 2
0.6559 Remote Similarity NPD3346 Approved
0.6559 Remote Similarity NPD3344 Approved
0.6556 Remote Similarity NPD9505 Clinical (unspecified phase)
0.6552 Remote Similarity NPD5371 Approved
0.6552 Remote Similarity NPD5372 Approved
0.6517 Remote Similarity NPD262 Approved
0.6517 Remote Similarity NPD263 Approved
0.6512 Remote Similarity NPD9393 Approved
0.6512 Remote Similarity NPD9397 Approved
0.6489 Remote Similarity NPD517 Discontinued
0.6484 Remote Similarity NPD4636 Approved
0.6477 Remote Similarity NPD472 Approved
0.6458 Remote Similarity NPD6049 Phase 2
0.6458 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6444 Remote Similarity NPD5178 Approved
0.6437 Remote Similarity NPD508 Approved
0.6437 Remote Similarity NPD507 Approved
0.6413 Remote Similarity NPD650 Approved
0.6413 Remote Similarity NPD4146 Approved
0.6413 Remote Similarity NPD2002 Discontinued
0.6413 Remote Similarity NPD4145 Approved
0.6392 Remote Similarity NPD2895 Discontinued
0.6392 Remote Similarity NPD3093 Approved
0.6392 Remote Similarity NPD6472 Discontinued
0.6374 Remote Similarity NPD5916 Discontinued
0.6374 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6354 Remote Similarity NPD1409 Phase 3
0.6333 Remote Similarity NPD831 Approved
0.6333 Remote Similarity NPD5288 Clinical (unspecified phase)
0.6333 Remote Similarity NPD830 Approved
0.6333 Remote Similarity NPD3971 Phase 1
0.6327 Remote Similarity NPD2487 Clinical (unspecified phase)
0.6327 Remote Similarity NPD3495 Discontinued
0.6316 Remote Similarity NPD7609 Phase 3
0.6289 Remote Similarity NPD4814 Discontinued
0.6277 Remote Similarity NPD5656 Clinical (unspecified phase)
0.6264 Remote Similarity NPD2538 Approved
0.6264 Remote Similarity NPD2539 Approved
0.6264 Remote Similarity NPD9395 Approved
0.6263 Remote Similarity NPD5926 Approved
0.625 Remote Similarity NPD1475 Approved
0.625 Remote Similarity NPD7631 Approved
0.6237 Remote Similarity NPD1087 Approved
0.6224 Remote Similarity NPD2005 Discontinued
0.6224 Remote Similarity NPD3458 Approved
0.6224 Remote Similarity NPD3457 Approved
0.6224 Remote Similarity NPD3456 Approved
0.6224 Remote Similarity NPD1738 Approved
0.6211 Remote Similarity NPD5915 Approved
0.6195 Remote Similarity NPD3896 Approved
0.6195 Remote Similarity NPD3898 Approved
0.6195 Remote Similarity NPD3895 Approved
0.6195 Remote Similarity NPD3897 Approved
0.6186 Remote Similarity NPD3718 Approved
0.6186 Remote Similarity NPD3719 Approved
0.6154 Remote Similarity NPD7170 Discontinued
0.6154 Remote Similarity NPD1800 Clinical (unspecified phase)
0.6146 Remote Similarity NPD4543 Discontinued
0.6146 Remote Similarity NPD530 Approved
0.6139 Remote Similarity NPD6354 Discontinued
0.6129 Remote Similarity NPD5252 Clinical (unspecified phase)
0.6117 Remote Similarity NPD4937 Approved
0.6117 Remote Similarity NPD179 Clinical (unspecified phase)
0.6117 Remote Similarity NPD4936 Approved
0.6106 Remote Similarity NPD2286 Discontinued
0.61 Remote Similarity NPD4813 Approved
0.61 Remote Similarity NPD4263 Approved
0.6095 Remote Similarity NPD2207 Approved
0.6095 Remote Similarity NPD2206 Approved
0.6082 Remote Similarity NPD752 Approved
0.6082 Remote Similarity NPD9361 Approved
0.6078 Remote Similarity NPD538 Clinical (unspecified phase)
0.6042 Remote Similarity NPD1086 Approved
0.6042 Remote Similarity NPD1090 Approved
0.6042 Remote Similarity NPD1089 Approved
0.6042 Remote Similarity NPD4728 Approved
0.604 Remote Similarity NPD524 Approved
0.604 Remote Similarity NPD4737 Phase 2
0.604 Remote Similarity NPD523 Approved
0.604 Remote Similarity NPD1946 Clinical (unspecified phase)
0.602 Remote Similarity NPD243 Approved
0.602 Remote Similarity NPD719 Approved
0.602 Remote Similarity NPD8 Approved
0.602 Remote Similarity NPD735 Approved
0.602 Remote Similarity NPD720 Approved
0.602 Remote Similarity NPD736 Approved
0.6019 Remote Similarity NPD5700 Clinical (unspecified phase)
0.6 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6 Remote Similarity NPD531 Approved
0.6 Remote Similarity NPD914 Suspended
0.598 Remote Similarity NPD5630 Phase 1
0.5979 Remote Similarity NPD2997 Approved
0.5979 Remote Similarity NPD3000 Approved
0.5979 Remote Similarity NPD2998 Approved
0.5978 Remote Similarity NPD423 Phase 3
0.5978 Remote Similarity NPD1185 Approved
0.5977 Remote Similarity NPD9716 Approved
0.596 Remote Similarity NPD5554 Approved
0.596 Remote Similarity NPD688 Clinical (unspecified phase)
0.596 Remote Similarity NPD4094 Approved
0.596 Remote Similarity NPD2656 Approved
0.596 Remote Similarity NPD2655 Approved
0.5957 Remote Similarity NPD304 Approved
0.5957 Remote Similarity NPD305 Approved
0.5955 Remote Similarity NPD225 Approved
0.5955 Remote Similarity NPD227 Approved
0.5938 Remote Similarity NPD1628 Approved
0.5938 Remote Similarity NPD1629 Approved
0.5938 Remote Similarity NPD800 Approved
0.5934 Remote Similarity NPD942 Approved
0.5922 Remote Similarity NPD4321 Approved
0.5922 Remote Similarity NPD4735 Approved
0.5922 Remote Similarity NPD5753 Discontinued
0.5922 Remote Similarity NPD2841 Approved
0.5922 Remote Similarity NPD4734 Approved
0.5918 Remote Similarity NPD1088 Approved
0.5918 Remote Similarity NPD159 Clinical (unspecified phase)
0.5905 Remote Similarity NPD1268 Approved
0.5905 Remote Similarity NPD1269 Approved
0.59 Remote Similarity NPD2507 Clinical (unspecified phase)
0.5895 Remote Similarity NPD9538 Approved
0.5859 Remote Similarity NPD845 Approved

Structure

External Identifiers

PubChem CID   89884
ChEMBL   CHEMBL3248214
ZINC  

Physicochemical Properties

Molecular Weight:  131.07
ALogP:  1.3187
MLogP:  2.34
XLogP:  3.423
# Rotatable Bonds:  2
Polar Surface Area:  23.79
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  10

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs