Drug Information

Drug ID:  NPD9444
Drug Name:  MNLP-462a
Molecular Formula:  C8H15NO5
Canonical SMILES:  OC[C@@H]1N2C[C@@H]([C@H]([C@@H]2[C@H]([C@@H]1O)O)O)O
Standard InCHI:  InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4-,5+,6+,7+,8+/m0/s1
Standard InCHIKey:  AXTGOJVKRHFYBT-JKVYXWIHSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9444

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 0.9688 NPC115800
High Similarity 0.9688 NPC163538
High Similarity 0.9677 NPC12514
High Similarity 0.9677 NPC294883
High Similarity 0.9524 NPC184150
High Similarity 0.9524 NPC141156
High Similarity 0.9375 NPC254617
High Similarity 0.9375 NPC474469
High Similarity 0.9375 NPC306763
High Similarity 0.9375 NPC74555
High Similarity 0.9375 NPC266242
High Similarity 0.9231 NPC475715
High Similarity 0.9231 NPC473419
High Similarity 0.9231 NPC475127
High Similarity 0.9219 NPC59221
High Similarity 0.8788 NPC34291
High Similarity 0.8788 NPC126664
Intermediate Similarity 0.8333 NPC233034
Intermediate Similarity 0.8261 NPC475694
Intermediate Similarity 0.8261 NPC473710
Intermediate Similarity 0.8209 NPC77191
Intermediate Similarity 0.8209 NPC116377
Intermediate Similarity 0.8209 NPC101746
Intermediate Similarity 0.8209 NPC69798
Intermediate Similarity 0.8209 NPC473952
Intermediate Similarity 0.8065 NPC275727
Intermediate Similarity 0.8028 NPC474468
Intermediate Similarity 0.7971 NPC171850
Intermediate Similarity 0.7794 NPC474928
Intermediate Similarity 0.7647 NPC471419
Intermediate Similarity 0.7647 NPC163134
Intermediate Similarity 0.7639 NPC137554
Intermediate Similarity 0.7639 NPC28959
Intermediate Similarity 0.7639 NPC285014
Intermediate Similarity 0.7639 NPC299603
Intermediate Similarity 0.7639 NPC255535
Intermediate Similarity 0.7612 NPC8087
Intermediate Similarity 0.7612 NPC62507
Intermediate Similarity 0.75 NPC471423
Intermediate Similarity 0.75 NPC471442
Intermediate Similarity 0.7353 NPC474014
Intermediate Similarity 0.7353 NPC57846
Intermediate Similarity 0.7353 NPC30126
Intermediate Similarity 0.7313 NPC170172
Intermediate Similarity 0.7273 NPC471605
Intermediate Similarity 0.7273 NPC471443
Intermediate Similarity 0.7222 NPC471418
Intermediate Similarity 0.7123 NPC268922
Intermediate Similarity 0.7059 NPC471421
Intermediate Similarity 0.7059 NPC233364
Intermediate Similarity 0.7042 NPC142290
Intermediate Similarity 0.7042 NPC471892
Intermediate Similarity 0.7042 NPC198341
Intermediate Similarity 0.7042 NPC223386
Intermediate Similarity 0.7042 NPC471780
Intermediate Similarity 0.7042 NPC75435
Intermediate Similarity 0.7015 NPC65832
Intermediate Similarity 0.7015 NPC311668
Intermediate Similarity 0.7015 NPC10262
Remote Similarity 0.6944 NPC315980
Remote Similarity 0.6944 NPC303798
Remote Similarity 0.6944 NPC286851
Remote Similarity 0.6933 NPC476696
Remote Similarity 0.6933 NPC476695
Remote Similarity 0.6933 NPC476694
Remote Similarity 0.6829 NPC165119
Remote Similarity 0.6818 NPC178263
Remote Similarity 0.6818 NPC277072
Remote Similarity 0.6761 NPC306462
Remote Similarity 0.6761 NPC2432
Remote Similarity 0.6761 NPC22774
Remote Similarity 0.6761 NPC218150
Remote Similarity 0.6761 NPC150680
Remote Similarity 0.6761 NPC69669
Remote Similarity 0.6628 NPC52533
Remote Similarity 0.6567 NPC272396
Remote Similarity 0.6522 NPC293551
Remote Similarity 0.6512 NPC306838
Remote Similarity 0.6463 NPC83248
Remote Similarity 0.6463 NPC100204
Remote Similarity 0.6413 NPC313821
Remote Similarity 0.6341 NPC150557
Remote Similarity 0.6338 NPC290106
Remote Similarity 0.6338 NPC143809
Remote Similarity 0.6338 NPC76726
Remote Similarity 0.6338 NPC193593
Remote Similarity 0.6301 NPC145627
Remote Similarity 0.6286 NPC8979
Remote Similarity 0.619 NPC471420
Remote Similarity 0.6133 NPC160661
Remote Similarity 0.6125 NPC315806
Remote Similarity 0.6081 NPC17455
Remote Similarity 0.6024 NPC233108
Remote Similarity 0.6023 NPC469363
Remote Similarity 0.5972 NPC204709
Remote Similarity 0.5949 NPC327486
Remote Similarity 0.5949 NPC223174
Remote Similarity 0.5949 NPC327753
Remote Similarity 0.593 NPC271772
Remote Similarity 0.593 NPC36927
Remote Similarity 0.5904 NPC329077
Remote Similarity 0.59 NPC471844
Remote Similarity 0.5897 NPC316445
Remote Similarity 0.5897 NPC195165
Remote Similarity 0.5857 NPC270041
Remote Similarity 0.5783 NPC470782
Remote Similarity 0.5769 NPC291650
Remote Similarity 0.5769 NPC129100
Remote Similarity 0.5769 NPC322801
Remote Similarity 0.5765 NPC98750
Remote Similarity 0.5758 NPC314387
Remote Similarity 0.5733 NPC112398
Remote Similarity 0.5732 NPC126186
Remote Similarity 0.573 NPC277918
Remote Similarity 0.5714 NPC123814
Remote Similarity 0.5698 NPC70574
Remote Similarity 0.5679 NPC477200
Remote Similarity 0.5676 NPC319991
Remote Similarity 0.5647 NPC314968
Remote Similarity 0.5647 NPC314772
Remote Similarity 0.561 NPC29326
Remote Similarity 0.56 NPC328786
Remote Similarity 0.56 NPC474627
Remote Similarity 0.56 NPC201338

Drug Structure

External Identifiers

TTD   DIB000731
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  205.10
ALogP  -2.5675
MLogP  1.68
XLogP  -2.393
HDA  6
HBD  5
Rotatable Bonds  6
TPSA  104.39
RO5 Violation  0