Drug Information

Drug ID:  NPD738
Drug Name:  Isocarboxazid
Molecular Formula:  C12H13N3O2
Canonical SMILES:  Cc1onc(c1)C(=O)NNCc1ccccc1
Standard InCHI:  InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)
Standard InCHIKey:  XKFPYPQQHFEXRZ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD738

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
Remote Similarity 0.6744 NPC264400
Remote Similarity 0.6322 NPC259678
Remote Similarity 0.6199 NPC181527
Remote Similarity 0.6166 NPC295158
Remote Similarity 0.6162 NPC93390
Remote Similarity 0.6143 NPC322064
Remote Similarity 0.6111 NPC251391
Remote Similarity 0.6111 NPC473821
Remote Similarity 0.6108 NPC115232
Remote Similarity 0.6108 NPC233380
Remote Similarity 0.61 NPC78767
Remote Similarity 0.61 NPC473814
Remote Similarity 0.6082 NPC282103
Remote Similarity 0.6075 NPC471652
Remote Similarity 0.6056 NPC70406
Remote Similarity 0.6053 NPC151635
Remote Similarity 0.6034 NPC241392
Remote Similarity 0.6028 NPC323969
Remote Similarity 0.602 NPC74153
Remote Similarity 0.602 NPC206186
Remote Similarity 0.6 NPC242116
Remote Similarity 0.6 NPC313889
Remote Similarity 0.6 NPC241025
Remote Similarity 0.599 NPC270918
Remote Similarity 0.5988 NPC72473
Remote Similarity 0.5988 NPC58827
Remote Similarity 0.5988 NPC307437
Remote Similarity 0.5979 NPC471648
Remote Similarity 0.5978 NPC105811
Remote Similarity 0.596 NPC324091
Remote Similarity 0.5954 NPC159722
Remote Similarity 0.5949 NPC477003
Remote Similarity 0.5944 NPC123906
Remote Similarity 0.5943 NPC50562
Remote Similarity 0.5939 NPC254698
Remote Similarity 0.5936 NPC2414
Remote Similarity 0.5935 NPC172170
Remote Similarity 0.5932 NPC136002
Remote Similarity 0.593 NPC138370
Remote Similarity 0.5926 NPC471943
Remote Similarity 0.5922 NPC134848
Remote Similarity 0.5918 NPC133003
Remote Similarity 0.5916 NPC469529
Remote Similarity 0.5915 NPC67658
Remote Similarity 0.5913 NPC183777
Remote Similarity 0.5909 NPC221873
Remote Similarity 0.5901 NPC196718
Remote Similarity 0.5901 NPC102593
Remote Similarity 0.5891 NPC102592
Remote Similarity 0.5891 NPC79356
Remote Similarity 0.5889 NPC237649
Remote Similarity 0.5889 NPC300596
Remote Similarity 0.5882 NPC189116
Remote Similarity 0.5866 NPC467188
Remote Similarity 0.5859 NPC278434
Remote Similarity 0.5852 NPC316202
Remote Similarity 0.5852 NPC471574
Remote Similarity 0.5849 NPC110182
Remote Similarity 0.5849 NPC219087
Remote Similarity 0.5848 NPC40364
Remote Similarity 0.5846 NPC28368
Remote Similarity 0.5833 NPC472284
Remote Similarity 0.5833 NPC168209
Remote Similarity 0.5829 NPC469828
Remote Similarity 0.5829 NPC214106
Remote Similarity 0.5825 NPC471944
Remote Similarity 0.582 NPC114637
Remote Similarity 0.5817 NPC472259
Remote Similarity 0.5814 NPC27041
Remote Similarity 0.581 NPC171787
Remote Similarity 0.5808 NPC150308
Remote Similarity 0.5808 NPC226794
Remote Similarity 0.5799 NPC122436
Remote Similarity 0.5795 NPC73994
Remote Similarity 0.5787 NPC314287
Remote Similarity 0.5781 NPC252572
Remote Similarity 0.578 NPC316104
Remote Similarity 0.578 NPC91615
Remote Similarity 0.578 NPC330326
Remote Similarity 0.578 NPC162417
Remote Similarity 0.5775 NPC12344
Remote Similarity 0.5773 NPC284775
Remote Similarity 0.5771 NPC476460
Remote Similarity 0.5771 NPC92803
Remote Similarity 0.5771 NPC122553
Remote Similarity 0.5765 NPC313722
Remote Similarity 0.5765 NPC122235
Remote Similarity 0.5765 NPC209389
Remote Similarity 0.5765 NPC197335
Remote Similarity 0.5765 NPC191415
Remote Similarity 0.5765 NPC270301
Remote Similarity 0.5764 NPC198401
Remote Similarity 0.5761 NPC281094
Remote Similarity 0.576 NPC74360
Remote Similarity 0.576 NPC269270
Remote Similarity 0.5756 NPC207428
Remote Similarity 0.5754 NPC470822
Remote Similarity 0.5754 NPC323798
Remote Similarity 0.5753 NPC243633
Remote Similarity 0.5753 NPC175150
Remote Similarity 0.5753 NPC220851
Remote Similarity 0.5751 NPC303225
Remote Similarity 0.575 NPC18890
Remote Similarity 0.5748 NPC207866
Remote Similarity 0.5736 NPC314659
Remote Similarity 0.5734 NPC276657
Remote Similarity 0.5734 NPC14686
Remote Similarity 0.5731 NPC472245
Remote Similarity 0.5731 NPC280807
Remote Similarity 0.573 NPC229055
Remote Similarity 0.573 NPC209362
Remote Similarity 0.5727 NPC235685
Remote Similarity 0.5721 NPC257851
Remote Similarity 0.5721 NPC295898
Remote Similarity 0.5714 NPC100726
Remote Similarity 0.5714 NPC122542
Remote Similarity 0.5714 NPC472287
Remote Similarity 0.5714 NPC472286
Remote Similarity 0.5707 NPC70949
Remote Similarity 0.5707 NPC203635
Remote Similarity 0.5707 NPC90229
Remote Similarity 0.5707 NPC472260
Remote Similarity 0.5706 NPC207554
Remote Similarity 0.5702 NPC101350
Remote Similarity 0.5701 NPC471615
Remote Similarity 0.5699 NPC471649
Remote Similarity 0.5699 NPC74357
Remote Similarity 0.5698 NPC277157
Remote Similarity 0.5695 NPC66777
Remote Similarity 0.5695 NPC471762
Remote Similarity 0.5692 NPC219848
Remote Similarity 0.5691 NPC27904
Remote Similarity 0.5691 NPC470680
Remote Similarity 0.5691 NPC100104
Remote Similarity 0.569 NPC253476
Remote Similarity 0.5689 NPC207686
Remote Similarity 0.5688 NPC288987
Remote Similarity 0.5686 NPC202812
Remote Similarity 0.5686 NPC276517
Remote Similarity 0.5686 NPC135950
Remote Similarity 0.5684 NPC42372
Remote Similarity 0.5683 NPC144691
Remote Similarity 0.5682 NPC43218
Remote Similarity 0.5681 NPC309845
Remote Similarity 0.5678 NPC311282
Remote Similarity 0.5674 NPC471164
Remote Similarity 0.567 NPC293216
Remote Similarity 0.5668 NPC477887
Remote Similarity 0.5668 NPC213914
Remote Similarity 0.5667 NPC473804
Remote Similarity 0.5663 NPC256268
Remote Similarity 0.5663 NPC130931
Remote Similarity 0.5661 NPC177404
Remote Similarity 0.5657 NPC173295
Remote Similarity 0.5657 NPC470205
Remote Similarity 0.5657 NPC243058
Remote Similarity 0.5652 NPC471655
Remote Similarity 0.5652 NPC473878
Remote Similarity 0.5652 NPC103361
Remote Similarity 0.565 NPC194040
Remote Similarity 0.565 NPC157931
Remote Similarity 0.565 NPC87391
Remote Similarity 0.5644 NPC144381
Remote Similarity 0.5644 NPC154339
Remote Similarity 0.5644 NPC469489
Remote Similarity 0.5641 NPC8467
Remote Similarity 0.564 NPC314431
Remote Similarity 0.564 NPC187231
Remote Similarity 0.5638 NPC474492
Remote Similarity 0.5637 NPC267343
Remote Similarity 0.5637 NPC326422
Remote Similarity 0.5635 NPC119569
Remote Similarity 0.5635 NPC472242
Remote Similarity 0.5635 NPC61011
Remote Similarity 0.5635 NPC88110
Remote Similarity 0.5632 NPC265100
Remote Similarity 0.5631 NPC470021
Remote Similarity 0.5625 NPC470894
Remote Similarity 0.5625 NPC194740
Remote Similarity 0.5622 NPC470679
Remote Similarity 0.5622 NPC217021
Remote Similarity 0.5622 NPC238242
Remote Similarity 0.5619 NPC317701
Remote Similarity 0.5618 NPC204156
Remote Similarity 0.5615 NPC477889
Remote Similarity 0.5613 NPC321428
Remote Similarity 0.5612 NPC83774
Remote Similarity 0.5608 NPC93653
Remote Similarity 0.5607 NPC269367
Remote Similarity 0.5607 NPC85273
Remote Similarity 0.5604 NPC306376
Remote Similarity 0.5604 NPC324445
Remote Similarity 0.5602 NPC471130

Drug Structure

External Identifiers

TTD   DAP000577
DrugBank   DB01247
ChEMBL   CHEMBL1201168
IUPHAR/BPS   7204
PharmaGKB   PA450101
KEGG Drug   D02580
PubChem CID   3759
ChEBI   93635
CAS Number  59-63-2

Drug Properties

Molecular Weight  231.10
ALogP  -0.7582
MLogP  2.23
XLogP  3.769
HDA  3
HBD  2
Rotatable Bonds  6
TPSA  67.16
RO5 Violation  0