NPASS drugs

Drug Information

Drug ID:	NPD2995
Drug Name:	Metrizamide
Molecular Formula:	C18H22I3N3O8
Canonical SMILES:	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)N=C(c1c(I)c(N=C(O)C)c(c(c1I)N(C(=O)C)C)I)O
Standard InCHI:	InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18+/m1/s1
Standard InCHIKey:	BAQCROVBDNBEEB-KSDLJXBFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2995

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.

Range	Similarity Score Range
0-0.1	155
0.1-0.2	1014
0.2-0.3	5409
0.3-0.4	13140
0.4-0.5	8759
0.5-0.6	2336
0.6-0.7	75
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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	0.7205	NPC315224
Intermediate Similarity	0.7151	NPC320064
Remote Similarity	0.6919	NPC291759
Remote Similarity	0.6865	NPC133591
Remote Similarity	0.6851	NPC129624
Remote Similarity	0.6828	NPC207033
Remote Similarity	0.6828	NPC38823
Remote Similarity	0.6629	NPC253667
Remote Similarity	0.6629	NPC35510
Remote Similarity	0.6599	NPC311357
Remote Similarity	0.6437	NPC476743
Remote Similarity	0.642	NPC476742
Remote Similarity	0.64	NPC476744
Remote Similarity	0.6384	NPC476741
Remote Similarity	0.6304	NPC470971
Remote Similarity	0.6263	NPC472191
Remote Similarity	0.6244	NPC477548
Remote Similarity	0.6242	NPC101372
Remote Similarity	0.623	NPC292143
Remote Similarity	0.623	NPC139506
Remote Similarity	0.6201	NPC471132
Remote Similarity	0.6198	NPC245741
Remote Similarity	0.6193	NPC254798
Remote Similarity	0.6181	NPC314948
Remote Similarity	0.6175	NPC85651
Remote Similarity	0.617	NPC477462
Remote Similarity	0.615	NPC83241
Remote Similarity	0.6149	NPC266741
Remote Similarity	0.6134	NPC262725
Remote Similarity	0.6134	NPC282092
Remote Similarity	0.6114	NPC81026
Remote Similarity	0.61	NPC478049
Remote Similarity	0.6091	NPC470483
Remote Similarity	0.6087	NPC471052
Remote Similarity	0.6087	NPC471051
Remote Similarity	0.6087	NPC14950
Remote Similarity	0.6087	NPC471053
Remote Similarity	0.6085	NPC95412
Remote Similarity	0.6085	NPC471165
Remote Similarity	0.6082	NPC62510
Remote Similarity	0.6077	NPC244856
Remote Similarity	0.6056	NPC470902
Remote Similarity	0.6054	NPC313757
Remote Similarity	0.6053	NPC50016
Remote Similarity	0.6049	NPC25442
Remote Similarity	0.6049	NPC12944
Remote Similarity	0.6048	NPC469666
Remote Similarity	0.6047	NPC148124
Remote Similarity	0.6044	NPC94167
Remote Similarity	0.6044	NPC172937
Remote Similarity	0.6043	NPC469462
Remote Similarity	0.6032	NPC225381
Remote Similarity	0.6032	NPC273755
Remote Similarity	0.6031	NPC471048
Remote Similarity	0.6031	NPC471050
Remote Similarity	0.6031	NPC471049
Remote Similarity	0.603	NPC470485
Remote Similarity	0.6028	NPC274268
Remote Similarity	0.6023	NPC63628
Remote Similarity	0.6023	NPC178466
Remote Similarity	0.602	NPC302548
Remote Similarity	0.602	NPC475559
Remote Similarity	0.602	NPC329024
Remote Similarity	0.6012	NPC239762
Remote Similarity	0.6012	NPC163392
Remote Similarity	0.6011	NPC40234
Remote Similarity	0.601	NPC116096
Remote Similarity	0.6	NPC279871
Remote Similarity	0.6	NPC472117
Remote Similarity	0.6	NPC99724
Remote Similarity	0.6	NPC473354
Remote Similarity	0.6	NPC72291
Remote Similarity	0.6	NPC13367
Remote Similarity	0.6	NPC20593
Remote Similarity	0.6	NPC476227
Remote Similarity	0.6	NPC473341
Remote Similarity	0.6	NPC111732
Remote Similarity	0.599	NPC156044
Remote Similarity	0.599	NPC194671
Remote Similarity	0.599	NPC316405
Remote Similarity	0.599	NPC182814
Remote Similarity	0.599	NPC269750
Remote Similarity	0.599	NPC59033
Remote Similarity	0.599	NPC317672
Remote Similarity	0.5989	NPC294516
Remote Similarity	0.5989	NPC107938
Remote Similarity	0.5988	NPC127741
Remote Similarity	0.5979	NPC477159
Remote Similarity	0.5978	NPC7817
Remote Similarity	0.5978	NPC475168
Remote Similarity	0.5978	NPC476194
Remote Similarity	0.5972	NPC306644
Remote Similarity	0.5972	NPC236424
Remote Similarity	0.5965	NPC184437
Remote Similarity	0.5961	NPC50997
Remote Similarity	0.5961	NPC160127
Remote Similarity	0.5955	NPC472100
Remote Similarity	0.5952	NPC197680
Remote Similarity	0.5952	NPC259098
Remote Similarity	0.5949	NPC294951
Remote Similarity	0.5949	NPC477392
Remote Similarity	0.5949	NPC315934
Remote Similarity	0.5947	NPC248670
Remote Similarity	0.5943	NPC274842
Remote Similarity	0.5942	NPC309498
Remote Similarity	0.5941	NPC246079
Remote Similarity	0.5941	NPC144314
Remote Similarity	0.5936	NPC248903
Remote Similarity	0.5936	NPC472106
Remote Similarity	0.5935	NPC174788
Remote Similarity	0.5931	NPC79223
Remote Similarity	0.593	NPC127647
Remote Similarity	0.5928	NPC250476
Remote Similarity	0.5928	NPC475962
Remote Similarity	0.5926	NPC475123
Remote Similarity	0.5926	NPC46009
Remote Similarity	0.5926	NPC475204
Remote Similarity	0.5924	NPC138018
Remote Similarity	0.5918	NPC315542
Remote Similarity	0.5917	NPC226662
Remote Similarity	0.5916	NPC26108
Remote Similarity	0.5916	NPC158277
Remote Similarity	0.5914	NPC289776
Remote Similarity	0.5914	NPC71079
Remote Similarity	0.5914	NPC191863
Remote Similarity	0.5914	NPC133470
Remote Similarity	0.5914	NPC472120
Remote Similarity	0.5914	NPC472101
Remote Similarity	0.5912	NPC474544
Remote Similarity	0.5912	NPC1986
Remote Similarity	0.5911	NPC320748
Remote Similarity	0.5911	NPC50548
Remote Similarity	0.5911	NPC324245
Remote Similarity	0.5907	NPC45037
Remote Similarity	0.5907	NPC475094
Remote Similarity	0.5904	NPC300631
Remote Similarity	0.5902	NPC328559
Remote Similarity	0.5902	NPC32451
Remote Similarity	0.5899	NPC135121
Remote Similarity	0.5899	NPC471598
Remote Similarity	0.5897	NPC322043
Remote Similarity	0.5897	NPC325093
Remote Similarity	0.5897	NPC327373
Remote Similarity	0.5896	NPC68865
Remote Similarity	0.5896	NPC64205
Remote Similarity	0.5895	NPC230611
Remote Similarity	0.5894	NPC14339
Remote Similarity	0.5894	NPC470484
Remote Similarity	0.5891	NPC149962
Remote Similarity	0.589	NPC26928
Remote Similarity	0.5888	NPC476250
Remote Similarity	0.5885	NPC194724
Remote Similarity	0.5882	NPC123859
Remote Similarity	0.5882	NPC474217
Remote Similarity	0.5879	NPC39431
Remote Similarity	0.5879	NPC184161
Remote Similarity	0.5877	NPC326333
Remote Similarity	0.5876	NPC201244
Remote Similarity	0.5876	NPC477217
Remote Similarity	0.5873	NPC33507
Remote Similarity	0.5868	NPC325013
Remote Similarity	0.5867	NPC320394
Remote Similarity	0.5867	NPC314702
Remote Similarity	0.5864	NPC244536
Remote Similarity	0.5864	NPC306804
Remote Similarity	0.5862	NPC287358
Remote Similarity	0.586	NPC472102
Remote Similarity	0.586	NPC143457
Remote Similarity	0.586	NPC309531
Remote Similarity	0.586	NPC27904
Remote Similarity	0.5859	NPC325775
Remote Similarity	0.5859	NPC328798
Remote Similarity	0.5856	NPC162104
Remote Similarity	0.5855	NPC220560
Remote Similarity	0.5854	NPC242728
Remote Similarity	0.5852	NPC314113
Remote Similarity	0.5851	NPC85918
Remote Similarity	0.5848	NPC476689
Remote Similarity	0.5848	NPC476685
Remote Similarity	0.5848	NPC476687
Remote Similarity	0.5846	NPC476321
Remote Similarity	0.5845	NPC477394
Remote Similarity	0.5843	NPC472103
Remote Similarity	0.5843	NPC476278
Remote Similarity	0.5838	NPC318020
Remote Similarity	0.5838	NPC477391
Remote Similarity	0.5833	NPC473402
Remote Similarity	0.5833	NPC155506
Remote Similarity	0.5833	NPC159767
Remote Similarity	0.5825	NPC472330
Remote Similarity	0.5825	NPC472329
Remote Similarity	0.5825	NPC287152
Remote Similarity	0.5822	NPC326027
Remote Similarity	0.582	NPC472114
Remote Similarity	0.582	NPC472115
Remote Similarity	0.582	NPC278366
Remote Similarity	0.582	NPC127730
Remote Similarity	0.5816	NPC472444
Remote Similarity	0.5816	NPC471526
Remote Similarity	0.5812	NPC89831

Drug Structure

NPD2995 OpenBabel08211702562D 38 39 0 0 1 0 0 0 0 0999 V2000 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 22 2 3 0 0 0 5 26 1 0 0 0 0 6 24 1 0 0 0 0 6 27 2 0 0 0 0 7 4 1 1 0 0 0 7 15 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 6 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 6 0 0 0 16 29 1 1 0 0 0 17 23 2 3 0 0 0 17 30 1 0 0 0 0 18 31 1 6 0 0 0 18 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005249
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	788.85
ALogP	1.4192
MLogP	1.9
XLogP	1.374
HDA	11
HBD	6
Rotatable Bonds	18
TPSA	175.64
RO5 Violation	2