Drug Information

Drug ID:  NPD1081
Drug Name:  
Molecular Formula:  C13H18N2O3
Canonical SMILES:  O/N=C(/c1ccccc1)CN=C(OC(C)(C)C)O
Standard InCHI:  InChI=1S/C13H18N2O3/c1-13(2,3)18-12(16)14-9-11(15-17)10-7-5-4-6-8-10/h4-8,17H,9H2,1-3H3,(H,14,16)/b15-11+
Standard InCHIKey:  OYCHXXYYNVNOEE-RVDMUPIBSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1081

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 0.8602 NPC245259
Intermediate Similarity 0.837 NPC471638
Intermediate Similarity 0.7957 NPC3210
Intermediate Similarity 0.7789 NPC473031
Intermediate Similarity 0.7778 NPC58674
Intermediate Similarity 0.7778 NPC161972
Intermediate Similarity 0.7778 NPC303045
Intermediate Similarity 0.7708 NPC12429
Intermediate Similarity 0.77 NPC25565
Intermediate Similarity 0.7684 NPC203076
Intermediate Similarity 0.7653 NPC226438
Intermediate Similarity 0.7634 NPC14326
Intermediate Similarity 0.7629 NPC470877
Intermediate Similarity 0.7624 NPC475439
Intermediate Similarity 0.7624 NPC473501
Intermediate Similarity 0.7551 NPC141139
Intermediate Similarity 0.7551 NPC74936
Intermediate Similarity 0.7551 NPC121872
Intermediate Similarity 0.7551 NPC78041
Intermediate Similarity 0.7551 NPC471307
Intermediate Similarity 0.7551 NPC209764
Intermediate Similarity 0.7551 NPC159178
Intermediate Similarity 0.7451 NPC311242
Intermediate Similarity 0.7374 NPC316108
Intermediate Similarity 0.7374 NPC172128
Intermediate Similarity 0.7358 NPC88267
Intermediate Similarity 0.7358 NPC224610
Intermediate Similarity 0.7358 NPC194390
Intermediate Similarity 0.7358 NPC113326
Intermediate Similarity 0.7327 NPC471309
Intermediate Similarity 0.7222 NPC327481
Intermediate Similarity 0.7172 NPC325441
Intermediate Similarity 0.7143 NPC12730
Intermediate Similarity 0.7115 NPC33168
Intermediate Similarity 0.7111 NPC125144
Intermediate Similarity 0.7111 NPC121708
Intermediate Similarity 0.7103 NPC202613
Intermediate Similarity 0.7103 NPC471317
Intermediate Similarity 0.7033 NPC244738
Intermediate Similarity 0.703 NPC258627
Remote Similarity 0.6972 NPC211551
Remote Similarity 0.6944 NPC164859
Remote Similarity 0.6916 NPC469457
Remote Similarity 0.6909 NPC231705
Remote Similarity 0.69 NPC198747
Remote Similarity 0.6893 NPC323164
Remote Similarity 0.6881 NPC275467
Remote Similarity 0.6875 NPC309279
Remote Similarity 0.6863 NPC78154
Remote Similarity 0.6847 NPC142297
Remote Similarity 0.6842 NPC474584
Remote Similarity 0.6838 NPC169328
Remote Similarity 0.6814 NPC319579
Remote Similarity 0.681 NPC197470
Remote Similarity 0.6789 NPC471310
Remote Similarity 0.6789 NPC178902
Remote Similarity 0.678 NPC310467
Remote Similarity 0.678 NPC237420
Remote Similarity 0.6774 NPC122327
Remote Similarity 0.6774 NPC113000
Remote Similarity 0.6774 NPC112609
Remote Similarity 0.6757 NPC191215
Remote Similarity 0.6757 NPC274089
Remote Similarity 0.6757 NPC45033
Remote Similarity 0.6754 NPC329011
Remote Similarity 0.6752 NPC2265
Remote Similarity 0.6731 NPC265521
Remote Similarity 0.6726 NPC258056
Remote Similarity 0.6724 NPC118202
Remote Similarity 0.6701 NPC192623
Remote Similarity 0.6698 NPC471319
Remote Similarity 0.6698 NPC3371
Remote Similarity 0.6698 NPC471320
Remote Similarity 0.6697 NPC318154
Remote Similarity 0.6696 NPC273814
Remote Similarity 0.6667 NPC262393
Remote Similarity 0.6667 NPC476483
Remote Similarity 0.6667 NPC45777
Remote Similarity 0.6667 NPC477061
Remote Similarity 0.6667 NPC474149
Remote Similarity 0.6667 NPC317254
Remote Similarity 0.6639 NPC314992
Remote Similarity 0.6638 NPC276949
Remote Similarity 0.6638 NPC35850
Remote Similarity 0.6637 NPC24101
Remote Similarity 0.6637 NPC153690
Remote Similarity 0.6637 NPC96224
Remote Similarity 0.6632 NPC271642
Remote Similarity 0.6632 NPC139658
Remote Similarity 0.663 NPC229235
Remote Similarity 0.6596 NPC299134
Remote Similarity 0.6581 NPC33742
Remote Similarity 0.6562 NPC290638
Remote Similarity 0.6562 NPC98269
Remote Similarity 0.6562 NPC325662
Remote Similarity 0.6555 NPC254088
Remote Similarity 0.6545 NPC329375
Remote Similarity 0.6532 NPC4974
Remote Similarity 0.6529 NPC190663
Remote Similarity 0.6529 NPC478014
Remote Similarity 0.6529 NPC80150
Remote Similarity 0.6529 NPC478016
Remote Similarity 0.6529 NPC478015
Remote Similarity 0.6526 NPC276699
Remote Similarity 0.6526 NPC98976
Remote Similarity 0.6518 NPC143516
Remote Similarity 0.65 NPC474088
Remote Similarity 0.6496 NPC1986
Remote Similarity 0.6496 NPC474544
Remote Similarity 0.6491 NPC473676
Remote Similarity 0.6481 NPC472258
Remote Similarity 0.6471 NPC470544
Remote Similarity 0.6471 NPC82963
Remote Similarity 0.6466 NPC275410
Remote Similarity 0.6465 NPC231986
Remote Similarity 0.646 NPC471447
Remote Similarity 0.646 NPC474973
Remote Similarity 0.646 NPC474804
Remote Similarity 0.646 NPC130898
Remote Similarity 0.646 NPC473498
Remote Similarity 0.6455 NPC214200
Remote Similarity 0.6455 NPC228400
Remote Similarity 0.6449 NPC108339
Remote Similarity 0.6446 NPC283760
Remote Similarity 0.6446 NPC43275
Remote Similarity 0.6441 NPC471318
Remote Similarity 0.6423 NPC160493
Remote Similarity 0.6423 NPC142577
Remote Similarity 0.6422 NPC322598
Remote Similarity 0.6417 NPC470545
Remote Similarity 0.6417 NPC38458
Remote Similarity 0.6417 NPC311737
Remote Similarity 0.6389 NPC317400
Remote Similarity 0.6387 NPC188010
Remote Similarity 0.6371 NPC476278
Remote Similarity 0.6371 NPC35996
Remote Similarity 0.6364 NPC470546
Remote Similarity 0.6355 NPC7067
Remote Similarity 0.6354 NPC189371
Remote Similarity 0.6337 NPC477770
Remote Similarity 0.6337 NPC119677
Remote Similarity 0.6337 NPC15839
Remote Similarity 0.6333 NPC285926
Remote Similarity 0.6333 NPC14672
Remote Similarity 0.6333 NPC315276
Remote Similarity 0.633 NPC122493
Remote Similarity 0.633 NPC10781
Remote Similarity 0.633 NPC293628
Remote Similarity 0.6327 NPC12857
Remote Similarity 0.6325 NPC166837
Remote Similarity 0.63 NPC242628
Remote Similarity 0.63 NPC307456
Remote Similarity 0.629 NPC474862
Remote Similarity 0.629 NPC252878
Remote Similarity 0.6277 NPC219246
Remote Similarity 0.6273 NPC164514
Remote Similarity 0.6273 NPC108606
Remote Similarity 0.6273 NPC226096
Remote Similarity 0.6273 NPC290515
Remote Similarity 0.6273 NPC303611
Remote Similarity 0.627 NPC47667
Remote Similarity 0.6262 NPC473661
Remote Similarity 0.626 NPC476990
Remote Similarity 0.626 NPC289330
Remote Similarity 0.626 NPC160120
Remote Similarity 0.626 NPC27833
Remote Similarity 0.626 NPC17388
Remote Similarity 0.626 NPC200964
Remote Similarity 0.626 NPC471308
Remote Similarity 0.626 NPC53596
Remote Similarity 0.626 NPC263835
Remote Similarity 0.626 NPC317564
Remote Similarity 0.625 NPC101372
Remote Similarity 0.624 NPC46427
Remote Similarity 0.6231 NPC246913
Remote Similarity 0.623 NPC220698
Remote Similarity 0.6228 NPC67043
Remote Similarity 0.6228 NPC474559
Remote Similarity 0.6211 NPC155429
Remote Similarity 0.621 NPC476281
Remote Similarity 0.621 NPC476184
Remote Similarity 0.621 NPC71684
Remote Similarity 0.621 NPC202521
Remote Similarity 0.6207 NPC309982
Remote Similarity 0.6204 NPC291070
Remote Similarity 0.6204 NPC246757
Remote Similarity 0.6198 NPC239357
Remote Similarity 0.6195 NPC178681
Remote Similarity 0.6186 NPC475013
Remote Similarity 0.6182 NPC324569
Remote Similarity 0.6179 NPC319950
Remote Similarity 0.6176 NPC104070
Remote Similarity 0.6176 NPC146703
Remote Similarity 0.6172 NPC210950
Remote Similarity 0.6172 NPC476950
Remote Similarity 0.6172 NPC199738
Remote Similarity 0.6167 NPC142599
Remote Similarity 0.6161 NPC289381
Remote Similarity 0.6161 NPC155847
Remote Similarity 0.6154 NPC474091

Drug Structure

External Identifiers

TTD   DNCL002073
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   16740551
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  250.13
ALogP  1.0791
MLogP  2.34
XLogP  3.889
HDA  3
HBD  2
Rotatable Bonds  10
TPSA  74.41
RO5 Violation  0