Drug Information

Drug ID:  NPD5903
Drug Name:  Carvedilol
Molecular Formula:  C24H26N2O4
Canonical SMILES:  COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O
Standard InCHI:  InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
Standard InCHIKey:  OGHNVEJMJSYVRP-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD5903

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 0.8416 NPC476106
Intermediate Similarity 0.8398 NPC471080
Intermediate Similarity 0.8398 NPC469592
Intermediate Similarity 0.8387 NPC473183
Intermediate Similarity 0.8358 NPC199277
Intermediate Similarity 0.8358 NPC135887
Intermediate Similarity 0.8342 NPC72211
Intermediate Similarity 0.8325 NPC469594
Intermediate Similarity 0.8295 NPC473184
Intermediate Similarity 0.8267 NPC475112
Intermediate Similarity 0.8267 NPC291535
Intermediate Similarity 0.8267 NPC475085
Intermediate Similarity 0.8241 NPC70259
Intermediate Similarity 0.8227 NPC162484
Intermediate Similarity 0.8221 NPC266931
Intermediate Similarity 0.82 NPC243834
Intermediate Similarity 0.82 NPC70956
Intermediate Similarity 0.8191 NPC205934
Intermediate Similarity 0.8191 NPC43787
Intermediate Similarity 0.8173 NPC316981
Intermediate Similarity 0.8165 NPC473182
Intermediate Similarity 0.8122 NPC477532
Intermediate Similarity 0.8103 NPC84478
Intermediate Similarity 0.8102 NPC473185
Intermediate Similarity 0.8075 NPC477533
Intermediate Similarity 0.8073 NPC475253
Intermediate Similarity 0.8068 NPC475910
Intermediate Similarity 0.806 NPC13880
Intermediate Similarity 0.8039 NPC267423
Intermediate Similarity 0.8028 NPC473179
Intermediate Similarity 0.801 NPC470930
Intermediate Similarity 0.801 NPC131017
Intermediate Similarity 0.801 NPC285558
Intermediate Similarity 0.8 NPC48353
Intermediate Similarity 0.7991 NPC132642
Intermediate Similarity 0.799 NPC329747
Intermediate Similarity 0.7972 NPC170114
Intermediate Similarity 0.7964 NPC277351
Intermediate Similarity 0.7951 NPC476044
Intermediate Similarity 0.7943 NPC201697
Intermediate Similarity 0.7943 NPC469589
Intermediate Similarity 0.7936 NPC110151
Intermediate Similarity 0.7933 NPC193777
Intermediate Similarity 0.7925 NPC470549
Intermediate Similarity 0.7917 NPC280272
Intermediate Similarity 0.7915 NPC94157
Intermediate Similarity 0.7905 NPC11464
Intermediate Similarity 0.79 NPC252251
Intermediate Similarity 0.7887 NPC288349
Intermediate Similarity 0.7887 NPC152768
Intermediate Similarity 0.7887 NPC148183
Intermediate Similarity 0.7882 NPC251090
Intermediate Similarity 0.7876 NPC474409
Intermediate Similarity 0.7871 NPC307963
Intermediate Similarity 0.7868 NPC176127
Intermediate Similarity 0.7857 NPC209769
Intermediate Similarity 0.7854 NPC128823
Intermediate Similarity 0.7841 NPC284141
Intermediate Similarity 0.7828 NPC477531
Intermediate Similarity 0.7812 NPC184680
Intermediate Similarity 0.7788 NPC223427
Intermediate Similarity 0.7783 NPC79293
Intermediate Similarity 0.7783 NPC209174
Intermediate Similarity 0.7783 NPC279401
Intermediate Similarity 0.7778 NPC470785
Intermediate Similarity 0.7778 NPC213530
Intermediate Similarity 0.7778 NPC193267
Intermediate Similarity 0.7746 NPC203168
Intermediate Similarity 0.7738 NPC476997
Intermediate Similarity 0.7736 NPC167860
Intermediate Similarity 0.7736 NPC123976
Intermediate Similarity 0.7736 NPC219664
Intermediate Similarity 0.7729 NPC121772
Intermediate Similarity 0.7723 NPC76748
Intermediate Similarity 0.771 NPC478074
Intermediate Similarity 0.7709 NPC217554
Intermediate Similarity 0.7706 NPC310118
Intermediate Similarity 0.7703 NPC476998
Intermediate Similarity 0.7703 NPC476996
Intermediate Similarity 0.77 NPC94943
Intermediate Similarity 0.7699 NPC470784
Intermediate Similarity 0.7696 NPC106937
Intermediate Similarity 0.7692 NPC232727
Intermediate Similarity 0.7685 NPC92111
Intermediate Similarity 0.7673 NPC242928
Intermediate Similarity 0.7673 NPC296527
Intermediate Similarity 0.7664 NPC473180
Intermediate Similarity 0.7658 NPC476994
Intermediate Similarity 0.765 NPC303658
Intermediate Similarity 0.765 NPC190007
Intermediate Similarity 0.7644 NPC329793
Intermediate Similarity 0.7644 NPC19872
Intermediate Similarity 0.7626 NPC198503
Intermediate Similarity 0.7626 NPC72980
Intermediate Similarity 0.7621 NPC11408
Intermediate Similarity 0.76 NPC212535
Intermediate Similarity 0.7583 NPC476581
Intermediate Similarity 0.7583 NPC16452
Intermediate Similarity 0.7583 NPC36229
Intermediate Similarity 0.7581 NPC112206
Intermediate Similarity 0.7581 NPC202605
Intermediate Similarity 0.7574 NPC204385
Intermediate Similarity 0.757 NPC199667
Intermediate Similarity 0.757 NPC5145
Intermediate Similarity 0.7563 NPC312872
Intermediate Similarity 0.7559 NPC470931
Intermediate Similarity 0.7556 NPC469554
Intermediate Similarity 0.755 NPC474798
Intermediate Similarity 0.7547 NPC472111
Intermediate Similarity 0.7546 NPC162530
Intermediate Similarity 0.7537 NPC46580
Intermediate Similarity 0.7535 NPC208284
Intermediate Similarity 0.7533 NPC473187
Intermediate Similarity 0.7533 NPC295228
Intermediate Similarity 0.7524 NPC475190
Intermediate Similarity 0.7523 NPC473181
Intermediate Similarity 0.7521 NPC473188
Intermediate Similarity 0.75 NPC153042
Intermediate Similarity 0.75 NPC150239
Intermediate Similarity 0.75 NPC314954
Intermediate Similarity 0.75 NPC296482
Intermediate Similarity 0.75 NPC26679
Intermediate Similarity 0.75 NPC202768
Intermediate Similarity 0.75 NPC128115
Intermediate Similarity 0.75 NPC53069
Intermediate Similarity 0.7489 NPC202503
Intermediate Similarity 0.7489 NPC473041
Intermediate Similarity 0.7488 NPC471304
Intermediate Similarity 0.7487 NPC283152
Intermediate Similarity 0.7479 NPC284685
Intermediate Similarity 0.7476 NPC11017
Intermediate Similarity 0.7476 NPC133140
Intermediate Similarity 0.7476 NPC176538
Intermediate Similarity 0.7476 NPC249040
Intermediate Similarity 0.7476 NPC195268
Intermediate Similarity 0.7453 NPC475774
Intermediate Similarity 0.7452 NPC242209
Intermediate Similarity 0.7448 NPC26850
Intermediate Similarity 0.7448 NPC89549
Intermediate Similarity 0.7445 NPC473105
Intermediate Similarity 0.7445 NPC180504
Intermediate Similarity 0.7444 NPC21638
Intermediate Similarity 0.7443 NPC305984
Intermediate Similarity 0.7441 NPC31930
Intermediate Similarity 0.7434 NPC476999
Intermediate Similarity 0.7432 NPC118121
Intermediate Similarity 0.7431 NPC235076
Intermediate Similarity 0.743 NPC249583
Intermediate Similarity 0.7429 NPC18487
Intermediate Similarity 0.7426 NPC472444
Intermediate Similarity 0.7424 NPC476995
Intermediate Similarity 0.7422 NPC194740
Intermediate Similarity 0.7421 NPC86078
Intermediate Similarity 0.7419 NPC308137
Intermediate Similarity 0.7419 NPC310211
Intermediate Similarity 0.7411 NPC227908
Intermediate Similarity 0.7409 NPC23614
Intermediate Similarity 0.7409 NPC247803
Intermediate Similarity 0.7409 NPC100079
Intermediate Similarity 0.7409 NPC473822
Intermediate Similarity 0.7407 NPC290689
Intermediate Similarity 0.7404 NPC326634
Intermediate Similarity 0.7401 NPC474192
Intermediate Similarity 0.7401 NPC475720
Intermediate Similarity 0.7393 NPC234197
Intermediate Similarity 0.7391 NPC99666
Intermediate Similarity 0.7387 NPC60621
Intermediate Similarity 0.7383 NPC304183
Intermediate Similarity 0.7382 NPC78609
Intermediate Similarity 0.7376 NPC206201
Intermediate Similarity 0.7376 NPC314394
Intermediate Similarity 0.7373 NPC87413
Intermediate Similarity 0.7371 NPC476138
Intermediate Similarity 0.7371 NPC245816
Intermediate Similarity 0.7364 NPC169402
Intermediate Similarity 0.7363 NPC472443
Intermediate Similarity 0.7361 NPC185782
Intermediate Similarity 0.7357 NPC201508
Intermediate Similarity 0.7353 NPC473189
Intermediate Similarity 0.7349 NPC4687
Intermediate Similarity 0.7348 NPC6786
Intermediate Similarity 0.7346 NPC476582
Intermediate Similarity 0.7346 NPC476578
Intermediate Similarity 0.7346 NPC4071
Intermediate Similarity 0.7346 NPC32200
Intermediate Similarity 0.7342 NPC174760
Intermediate Similarity 0.7339 NPC96405
Intermediate Similarity 0.7339 NPC171409
Intermediate Similarity 0.7336 NPC39370
Intermediate Similarity 0.7336 NPC470500
Intermediate Similarity 0.7333 NPC200888
Intermediate Similarity 0.733 NPC128751
Intermediate Similarity 0.733 NPC246700
Intermediate Similarity 0.733 NPC46561
Intermediate Similarity 0.733 NPC96321
Intermediate Similarity 0.7325 NPC473186
Intermediate Similarity 0.7325 NPC88923
Intermediate Similarity 0.7325 NPC100734
Intermediate Similarity 0.7325 NPC315634
Intermediate Similarity 0.7325 NPC101543

Drug Structure

External Identifiers

TTD   DAP000135
DrugBank   DB01136
ChEMBL   CHEMBL723
IUPHAR/BPS   551
PharmaGKB   PA448817
KEGG Drug   D00255
PubChem CID   2585
ChEBI   3441
CAS Number  72956-09-3

Drug Properties

Molecular Weight  406.19
ALogP  -1.6651
MLogP  3.44
XLogP  4.063
HDA  3
HBD  3
Rotatable Bonds  12
TPSA  75.74
RO5 Violation  0