Drug Information

Drug ID:  NPD5705
Drug Name:  Methadyl Acetate
Molecular Formula:  C23H31NO2
Canonical SMILES:  CCC(C(c1ccccc1)(c1ccccc1)CC(N(C)C)C)OC(=O)C
Standard InCHI:  InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3
Standard InCHIKey:  XBMIVRRWGCYBTQ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; DrugBank

  Structural Similarity Between NPASS Natural Products and NPD5705

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 0.8426 NPC158854
Intermediate Similarity 0.8061 NPC475710
Intermediate Similarity 0.7815 NPC84281
Intermediate Similarity 0.7815 NPC169485
Intermediate Similarity 0.7815 NPC317474
Intermediate Similarity 0.7815 NPC291027
Intermediate Similarity 0.7815 NPC213126
Intermediate Similarity 0.7768 NPC65855
Intermediate Similarity 0.7768 NPC292758
Intermediate Similarity 0.7685 NPC316797
Intermediate Similarity 0.75 NPC322598
Intermediate Similarity 0.7449 NPC170484
Intermediate Similarity 0.7404 NPC9822
Intermediate Similarity 0.74 NPC323103
Intermediate Similarity 0.74 NPC103387
Intermediate Similarity 0.7381 NPC69496
Intermediate Similarity 0.7374 NPC121800
Intermediate Similarity 0.7364 NPC214200
Intermediate Similarity 0.7364 NPC228400
Intermediate Similarity 0.7344 NPC313663
Intermediate Similarity 0.7339 NPC474847
Intermediate Similarity 0.7333 NPC240108
Intermediate Similarity 0.7333 NPC213156
Intermediate Similarity 0.7328 NPC269340
Intermediate Similarity 0.7327 NPC270507
Intermediate Similarity 0.7308 NPC478140
Intermediate Similarity 0.728 NPC65310
Intermediate Similarity 0.728 NPC136453
Intermediate Similarity 0.7257 NPC476198
Intermediate Similarity 0.7236 NPC26285
Intermediate Similarity 0.7222 NPC152850
Intermediate Similarity 0.7222 NPC239990
Intermediate Similarity 0.7222 NPC71933
Intermediate Similarity 0.7222 NPC105114
Intermediate Similarity 0.7222 NPC89923
Intermediate Similarity 0.7222 NPC58674
Intermediate Similarity 0.7213 NPC45777
Intermediate Similarity 0.7213 NPC477061
Intermediate Similarity 0.7209 NPC233910
Intermediate Similarity 0.7209 NPC245836
Intermediate Similarity 0.7154 NPC64897
Intermediate Similarity 0.7154 NPC90693
Intermediate Similarity 0.7143 NPC304760
Intermediate Similarity 0.7132 NPC475578
Intermediate Similarity 0.713 NPC23453
Intermediate Similarity 0.712 NPC285394
Intermediate Similarity 0.7111 NPC473922
Intermediate Similarity 0.7075 NPC231591
Intermediate Similarity 0.7073 NPC190663
Intermediate Similarity 0.7073 NPC80150
Intermediate Similarity 0.7054 NPC157311
Intermediate Similarity 0.7049 NPC310467
Intermediate Similarity 0.7045 NPC127741
Intermediate Similarity 0.7037 NPC475128
Intermediate Similarity 0.7019 NPC294134
Intermediate Similarity 0.7016 NPC314192
Intermediate Similarity 0.7016 NPC316896
Intermediate Similarity 0.7009 NPC24777
Intermediate Similarity 0.7009 NPC172128
Intermediate Similarity 0.7007 NPC328824
Intermediate Similarity 0.7 NPC8761
Intermediate Similarity 0.7 NPC44805
Remote Similarity 0.6967 NPC169328
Remote Similarity 0.6963 NPC161069
Remote Similarity 0.696 NPC160493
Remote Similarity 0.6957 NPC211551
Remote Similarity 0.6957 NPC167336
Remote Similarity 0.6944 NPC119631
Remote Similarity 0.6937 NPC226041
Remote Similarity 0.6929 NPC47667
Remote Similarity 0.6929 NPC4974
Remote Similarity 0.6923 NPC95429
Remote Similarity 0.6911 NPC237420
Remote Similarity 0.6906 NPC476757
Remote Similarity 0.6893 NPC73637
Remote Similarity 0.6893 NPC121478
Remote Similarity 0.6889 NPC239770
Remote Similarity 0.6884 NPC260194
Remote Similarity 0.687 NPC246079
Remote Similarity 0.687 NPC226778
Remote Similarity 0.687 NPC150254
Remote Similarity 0.687 NPC147000
Remote Similarity 0.687 NPC304761
Remote Similarity 0.6866 NPC281104
Remote Similarity 0.6863 NPC184030
Remote Similarity 0.6863 NPC164449
Remote Similarity 0.6857 NPC58616
Remote Similarity 0.6852 NPC258627
Remote Similarity 0.685 NPC307020
Remote Similarity 0.6835 NPC473541
Remote Similarity 0.6827 NPC288903
Remote Similarity 0.6818 NPC474974
Remote Similarity 0.6814 NPC12730
Remote Similarity 0.6814 NPC221825
Remote Similarity 0.681 NPC67043
Remote Similarity 0.6807 NPC319579
Remote Similarity 0.6807 NPC63345
Remote Similarity 0.68 NPC478015
Remote Similarity 0.68 NPC478016
Remote Similarity 0.68 NPC478014
Remote Similarity 0.6797 NPC472414
Remote Similarity 0.6796 NPC231986
Remote Similarity 0.6789 NPC470926
Remote Similarity 0.6786 NPC311242
Remote Similarity 0.6786 NPC270654
Remote Similarity 0.6786 NPC94602
Remote Similarity 0.678 NPC469636
Remote Similarity 0.6772 NPC35996
Remote Similarity 0.6772 NPC472415
Remote Similarity 0.6769 NPC40488
Remote Similarity 0.6763 NPC138775
Remote Similarity 0.6759 NPC220893
Remote Similarity 0.6754 NPC469481
Remote Similarity 0.6752 NPC94751
Remote Similarity 0.6752 NPC142326
Remote Similarity 0.6742 NPC246913
Remote Similarity 0.6729 NPC89377
Remote Similarity 0.6729 NPC96625
Remote Similarity 0.6726 NPC290515
Remote Similarity 0.6726 NPC226096
Remote Similarity 0.6726 NPC164514
Remote Similarity 0.6726 NPC108606
Remote Similarity 0.6726 NPC303611
Remote Similarity 0.6724 NPC194390
Remote Similarity 0.6724 NPC224610
Remote Similarity 0.6724 NPC113326
Remote Similarity 0.6724 NPC88267
Remote Similarity 0.6723 NPC273837
Remote Similarity 0.6716 NPC76785
Remote Similarity 0.6716 NPC260045
Remote Similarity 0.6716 NPC475598
Remote Similarity 0.6716 NPC474855
Remote Similarity 0.6716 NPC151706
Remote Similarity 0.6716 NPC9687
Remote Similarity 0.6716 NPC90194
Remote Similarity 0.6716 NPC293377
Remote Similarity 0.6716 NPC474787
Remote Similarity 0.6716 NPC476102
Remote Similarity 0.6716 NPC118099
Remote Similarity 0.6716 NPC474811
Remote Similarity 0.6716 NPC475318
Remote Similarity 0.6716 NPC49577
Remote Similarity 0.6716 NPC79465
Remote Similarity 0.6716 NPC273907
Remote Similarity 0.6713 NPC275839
Remote Similarity 0.6698 NPC99482
Remote Similarity 0.6697 NPC185501
Remote Similarity 0.6697 NPC84288
Remote Similarity 0.6696 NPC327226
Remote Similarity 0.6695 NPC21929
Remote Similarity 0.6694 NPC273814
Remote Similarity 0.6694 NPC128368
Remote Similarity 0.6692 NPC199738
Remote Similarity 0.6692 NPC210950
Remote Similarity 0.6691 NPC262216
Remote Similarity 0.669 NPC217801
Remote Similarity 0.6667 NPC188010
Remote Similarity 0.6667 NPC321133
Remote Similarity 0.6667 NPC208183
Remote Similarity 0.6667 NPC472318
Remote Similarity 0.6667 NPC323007
Remote Similarity 0.6667 NPC243289
Remote Similarity 0.6667 NPC98911
Remote Similarity 0.6667 NPC476183
Remote Similarity 0.6667 NPC473418
Remote Similarity 0.6667 NPC476042
Remote Similarity 0.6667 NPC325441
Remote Similarity 0.6642 NPC132847
Remote Similarity 0.6641 NPC71271
Remote Similarity 0.664 NPC314992
Remote Similarity 0.6639 NPC182549
Remote Similarity 0.6639 NPC114741
Remote Similarity 0.6638 NPC234305
Remote Similarity 0.6637 NPC293628
Remote Similarity 0.6637 NPC325499
Remote Similarity 0.6637 NPC122493
Remote Similarity 0.6637 NPC10781
Remote Similarity 0.6637 NPC324569
Remote Similarity 0.6636 NPC141607
Remote Similarity 0.6636 NPC187725
Remote Similarity 0.6636 NPC245259
Remote Similarity 0.6618 NPC77992
Remote Similarity 0.6617 NPC42423
Remote Similarity 0.6614 NPC476184
Remote Similarity 0.6614 NPC476281
Remote Similarity 0.6613 NPC242764
Remote Similarity 0.6613 NPC470820
Remote Similarity 0.6613 NPC105141
Remote Similarity 0.6613 NPC2265
Remote Similarity 0.6613 NPC470544
Remote Similarity 0.6612 NPC234376
Remote Similarity 0.661 NPC472316
Remote Similarity 0.661 NPC477251
Remote Similarity 0.661 NPC327481
Remote Similarity 0.661 NPC472315
Remote Similarity 0.661 NPC474376
Remote Similarity 0.661 NPC136962
Remote Similarity 0.661 NPC475203
Remote Similarity 0.6609 NPC225079
Remote Similarity 0.6607 NPC161972

Drug Structure

External Identifiers

TTD   DAP001137
DrugBank   DB01433
ChEMBL   CHEMBL170179
IUPHAR/BPS  
PharmaGKB   PA164746889
KEGG Drug  
PubChem CID   10517
ChEBI   135491
CAS Number  509-74-0

Drug Properties

Molecular Weight  353.24
ALogP  -0.457
MLogP  3.66
XLogP  8.594
HDA  3
HBD  0
Rotatable Bonds  14
TPSA  29.54
RO5 Violation  1