Drug Information

Drug ID:  NPD1448
Drug Name:  
Molecular Formula:  C14H23NO3
Canonical SMILES:  CC1CC(OC(=O)[C@@H]2CCC(=N2)O)CC(C1)(C)C
Standard InCHI:  InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)/t9?,10?,11-/m0/s1
Standard InCHIKey:  FXAAOALUHHXBSO-ILDUYXDCSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1448

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
Intermediate Similarity 0.716 NPC478256
Intermediate Similarity 0.7108 NPC43219
Intermediate Similarity 0.7024 NPC86064
Intermediate Similarity 0.7 NPC227051
Remote Similarity 0.6889 NPC145748
Remote Similarity 0.6889 NPC95478
Remote Similarity 0.6889 NPC155670
Remote Similarity 0.6882 NPC193386
Remote Similarity 0.6809 NPC477729
Remote Similarity 0.6598 NPC226513
Remote Similarity 0.6593 NPC47135
Remote Similarity 0.6582 NPC477644
Remote Similarity 0.6522 NPC323180
Remote Similarity 0.6489 NPC119633
Remote Similarity 0.6489 NPC321340
Remote Similarity 0.6489 NPC270957
Remote Similarity 0.6489 NPC171698
Remote Similarity 0.6452 NPC175419
Remote Similarity 0.6404 NPC316242
Remote Similarity 0.6353 NPC477642
Remote Similarity 0.6353 NPC476285
Remote Similarity 0.6353 NPC476291
Remote Similarity 0.6333 NPC478017
Remote Similarity 0.6333 NPC315131
Remote Similarity 0.6333 NPC315535
Remote Similarity 0.6322 NPC138435
Remote Similarity 0.6316 NPC323958
Remote Similarity 0.6292 NPC472594
Remote Similarity 0.6267 NPC19576
Remote Similarity 0.6267 NPC29950
Remote Similarity 0.6267 NPC322946
Remote Similarity 0.625 NPC327170
Remote Similarity 0.625 NPC329564
Remote Similarity 0.622 NPC145658
Remote Similarity 0.6207 NPC477641
Remote Similarity 0.6207 NPC477643
Remote Similarity 0.6207 NPC141325
Remote Similarity 0.6207 NPC320865
Remote Similarity 0.618 NPC476130
Remote Similarity 0.618 NPC476324
Remote Similarity 0.6162 NPC270005
Remote Similarity 0.6162 NPC208537
Remote Similarity 0.6154 NPC473984
Remote Similarity 0.6136 NPC476248
Remote Similarity 0.6132 NPC14537
Remote Similarity 0.6126 NPC106479
Remote Similarity 0.6125 NPC327748
Remote Similarity 0.6125 NPC317143
Remote Similarity 0.6125 NPC321468
Remote Similarity 0.6125 NPC316826
Remote Similarity 0.6106 NPC471117
Remote Similarity 0.6106 NPC471120
Remote Similarity 0.6078 NPC123141
Remote Similarity 0.6076 NPC317147
Remote Similarity 0.6076 NPC318260
Remote Similarity 0.6075 NPC473252
Remote Similarity 0.6071 NPC470108
Remote Similarity 0.6067 NPC472595
Remote Similarity 0.6053 NPC471121
Remote Similarity 0.6053 NPC9714
Remote Similarity 0.6053 NPC471118
Remote Similarity 0.6047 NPC475808
Remote Similarity 0.6047 NPC473985
Remote Similarity 0.6047 NPC474299
Remote Similarity 0.6047 NPC474298
Remote Similarity 0.6047 NPC28348
Remote Similarity 0.6023 NPC474403
Remote Similarity 0.6019 NPC4834
Remote Similarity 0.6 NPC470109
Remote Similarity 0.6 NPC320936
Remote Similarity 0.5979 NPC477728
Remote Similarity 0.5962 NPC220234
Remote Similarity 0.5962 NPC474952
Remote Similarity 0.5962 NPC234542
Remote Similarity 0.593 NPC470110
Remote Similarity 0.5929 NPC470540
Remote Similarity 0.5926 NPC473599
Remote Similarity 0.5905 NPC473224
Remote Similarity 0.5882 NPC470283
Remote Similarity 0.587 NPC233108
Remote Similarity 0.5862 NPC193280
Remote Similarity 0.5862 NPC314273
Remote Similarity 0.5851 NPC314466
Remote Similarity 0.5833 NPC119329
Remote Similarity 0.5826 NPC201968
Remote Similarity 0.5826 NPC147707
Remote Similarity 0.5823 NPC322573
Remote Similarity 0.5818 NPC67009
Remote Similarity 0.5814 NPC118524
Remote Similarity 0.5806 NPC253703
Remote Similarity 0.5806 NPC200085
Remote Similarity 0.5806 NPC314858
Remote Similarity 0.5806 NPC51695
Remote Similarity 0.5804 NPC12270
Remote Similarity 0.5794 NPC5864
Remote Similarity 0.5794 NPC124554
Remote Similarity 0.5794 NPC301148
Remote Similarity 0.5785 NPC204556
Remote Similarity 0.578 NPC36497
Remote Similarity 0.5776 NPC476956
Remote Similarity 0.5769 NPC189178
Remote Similarity 0.5769 NPC263065
Remote Similarity 0.5766 NPC474725
Remote Similarity 0.575 NPC38463
Remote Similarity 0.5739 NPC165396
Remote Similarity 0.5738 NPC476957
Remote Similarity 0.5732 NPC321536
Remote Similarity 0.5732 NPC254541
Remote Similarity 0.5729 NPC477730
Remote Similarity 0.5727 NPC42590
Remote Similarity 0.5727 NPC475800
Remote Similarity 0.5714 NPC327239
Remote Similarity 0.5714 NPC477867
Remote Similarity 0.5714 NPC327252
Remote Similarity 0.57 NPC203170
Remote Similarity 0.5699 NPC37681
Remote Similarity 0.5688 NPC124549
Remote Similarity 0.5686 NPC315237
Remote Similarity 0.5686 NPC471098
Remote Similarity 0.5686 NPC62263
Remote Similarity 0.5686 NPC173763
Remote Similarity 0.567 NPC15091
Remote Similarity 0.5664 NPC66862
Remote Similarity 0.5664 NPC34977
Remote Similarity 0.5664 NPC246399
Remote Similarity 0.5663 NPC143722
Remote Similarity 0.5652 NPC50694
Remote Similarity 0.5652 NPC471645
Remote Similarity 0.5644 NPC475801
Remote Similarity 0.5644 NPC474593
Remote Similarity 0.5631 NPC469998
Remote Similarity 0.5625 NPC471917
Remote Similarity 0.5625 NPC475743
Remote Similarity 0.5625 NPC192456
Remote Similarity 0.5612 NPC476523
Remote Similarity 0.5612 NPC477434
Remote Similarity 0.561 NPC189301
Remote Similarity 0.561 NPC176164

Drug Structure

External Identifiers

TTD   DIB003019
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  253.17
ALogP  1.0534
MLogP  2.56
XLogP  3.124
HDA  4
HBD  1
Rotatable Bonds  7
TPSA  58.89
RO5 Violation  0