NPASS drugs

Drug Information

Drug ID:	NPD5811
Drug Name:	Oxyphenisatin Acetate
Molecular Formula:	C24H19NO5
Canonical SMILES:	CC(=O)Oc1ccc(cc1)C1(c2ccc(cc2)OC(=O)C)C(=Nc2c1cccc2)O
Standard InCHI:	InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)
Standard InCHIKey:	PHPUXYRXPHEJDF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5811

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	159
0.1-0.2	1028
0.2-0.3	3004
0.3-0.4	8960
0.4-0.5	3237
0.5-0.6	12087
0.6-0.7	2354
0.7-0.8	61
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	0.7764	NPC10730
Intermediate Similarity	0.7764	NPC10875
Intermediate Similarity	0.7622	NPC235628
Intermediate Similarity	0.7514	NPC260118
Intermediate Similarity	0.7471	NPC215747
Intermediate Similarity	0.7471	NPC192939
Intermediate Similarity	0.7457	NPC265383
Intermediate Similarity	0.7386	NPC28425
Intermediate Similarity	0.7371	NPC311936
Intermediate Similarity	0.7365	NPC471314
Intermediate Similarity	0.7365	NPC471315
Intermediate Similarity	0.7337	NPC314861
Intermediate Similarity	0.733	NPC119579
Intermediate Similarity	0.7318	NPC296742
Intermediate Similarity	0.7303	NPC219170
Intermediate Similarity	0.7303	NPC180253
Intermediate Similarity	0.7293	NPC203972
Intermediate Similarity	0.7288	NPC276060
Intermediate Similarity	0.7283	NPC168153
Intermediate Similarity	0.7278	NPC314113
Intermediate Similarity	0.7267	NPC313414
Intermediate Similarity	0.7263	NPC224293
Intermediate Similarity	0.7256	NPC219383
Intermediate Similarity	0.7222	NPC174629
Intermediate Similarity	0.7222	NPC112676
Intermediate Similarity	0.7212	NPC52475
Intermediate Similarity	0.7207	NPC69213
Intermediate Similarity	0.7202	NPC306366
Intermediate Similarity	0.7191	NPC313886
Intermediate Similarity	0.7176	NPC204179
Intermediate Similarity	0.7175	NPC469831
Intermediate Similarity	0.7169	NPC18614
Intermediate Similarity	0.7167	NPC22928
Intermediate Similarity	0.7161	NPC470392
Intermediate Similarity	0.716	NPC67080
Intermediate Similarity	0.7152	NPC325013
Intermediate Similarity	0.7143	NPC103250
Intermediate Similarity	0.7143	NPC204970
Intermediate Similarity	0.7135	NPC469829
Intermediate Similarity	0.7128	NPC159101
Intermediate Similarity	0.7101	NPC231862
Intermediate Similarity	0.7099	NPC247298
Intermediate Similarity	0.7095	NPC43275
Intermediate Similarity	0.7088	NPC28510
Intermediate Similarity	0.7076	NPC71205
Intermediate Similarity	0.7065	NPC29472
Intermediate Similarity	0.7052	NPC477888
Intermediate Similarity	0.7047	NPC160120
Intermediate Similarity	0.7047	NPC471308
Intermediate Similarity	0.7047	NPC289330
Intermediate Similarity	0.7047	NPC17388
Intermediate Similarity	0.7047	NPC53596
Intermediate Similarity	0.7047	NPC263835
Intermediate Similarity	0.7045	NPC9475
Intermediate Similarity	0.7035	NPC127362
Intermediate Similarity	0.7024	NPC56635
Intermediate Similarity	0.7017	NPC232872
Intermediate Similarity	0.7017	NPC469830
Intermediate Similarity	0.7012	NPC245974
Intermediate Similarity	0.7006	NPC105541
Intermediate Similarity	0.7006	NPC169766
Remote Similarity	0.6995	NPC475411
Remote Similarity	0.6984	NPC474077
Remote Similarity	0.6977	NPC70172
Remote Similarity	0.6959	NPC323948
Remote Similarity	0.6959	NPC57105
Remote Similarity	0.6959	NPC315498
Remote Similarity	0.6959	NPC230942
Remote Similarity	0.6957	NPC212850
Remote Similarity	0.6957	NPC294244
Remote Similarity	0.6957	NPC189724
Remote Similarity	0.6957	NPC83289
Remote Similarity	0.6949	NPC315631
Remote Similarity	0.6939	NPC296526
Remote Similarity	0.6939	NPC51345
Remote Similarity	0.6937	NPC471316
Remote Similarity	0.6936	NPC19555
Remote Similarity	0.6933	NPC41801
Remote Similarity	0.6923	NPC315257
Remote Similarity	0.6919	NPC471394
Remote Similarity	0.6919	NPC293164
Remote Similarity	0.6918	NPC264782
Remote Similarity	0.6893	NPC211713
Remote Similarity	0.6893	NPC88378
Remote Similarity	0.6892	NPC147957
Remote Similarity	0.6879	NPC313466
Remote Similarity	0.6879	NPC249425
Remote Similarity	0.6875	NPC166667
Remote Similarity	0.6867	NPC256369
Remote Similarity	0.686	NPC191863
Remote Similarity	0.686	NPC289776
Remote Similarity	0.686	NPC133470
Remote Similarity	0.6859	NPC473460
Remote Similarity	0.6859	NPC176590
Remote Similarity	0.6857	NPC257354
Remote Similarity	0.6848	NPC474059
Remote Similarity	0.6845	NPC184161
Remote Similarity	0.6842	NPC97380
Remote Similarity	0.6842	NPC243673
Remote Similarity	0.6842	NPC310403
Remote Similarity	0.6842	NPC63210
Remote Similarity	0.6842	NPC148468
Remote Similarity	0.6842	NPC263709
Remote Similarity	0.6836	NPC312872
Remote Similarity	0.6835	NPC471953
Remote Similarity	0.6835	NPC244866
Remote Similarity	0.6831	NPC473393
Remote Similarity	0.6823	NPC14339
Remote Similarity	0.6821	NPC321133
Remote Similarity	0.6818	NPC85482
Remote Similarity	0.6809	NPC314948
Remote Similarity	0.6807	NPC132771
Remote Similarity	0.6806	NPC311357
Remote Similarity	0.6798	NPC8467
Remote Similarity	0.6786	NPC182119
Remote Similarity	0.6784	NPC26850
Remote Similarity	0.6782	NPC52059
Remote Similarity	0.6782	NPC470069
Remote Similarity	0.6782	NPC24954
Remote Similarity	0.6778	NPC39822
Remote Similarity	0.6774	NPC29477
Remote Similarity	0.6772	NPC114102
Remote Similarity	0.6755	NPC264976
Remote Similarity	0.6753	NPC470887
Remote Similarity	0.675	NPC218530
Remote Similarity	0.6744	NPC291359
Remote Similarity	0.6743	NPC278887
Remote Similarity	0.6738	NPC475190
Remote Similarity	0.673	NPC130595
Remote Similarity	0.673	NPC93882
Remote Similarity	0.6725	NPC212699
Remote Similarity	0.6725	NPC207675
Remote Similarity	0.6722	NPC472331
Remote Similarity	0.6722	NPC126515
Remote Similarity	0.6722	NPC316161
Remote Similarity	0.6722	NPC274002
Remote Similarity	0.672	NPC478049
Remote Similarity	0.6719	NPC475085
Remote Similarity	0.6719	NPC291535
Remote Similarity	0.6719	NPC475112
Remote Similarity	0.6718	NPC205926
Remote Similarity	0.6711	NPC303370
Remote Similarity	0.671	NPC89630
Remote Similarity	0.671	NPC62101
Remote Similarity	0.671	NPC140521
Remote Similarity	0.671	NPC95733
Remote Similarity	0.6707	NPC470090
Remote Similarity	0.6703	NPC217294
Remote Similarity	0.6703	NPC477186
Remote Similarity	0.6688	NPC473464
Remote Similarity	0.6688	NPC251571
Remote Similarity	0.6688	NPC476332
Remote Similarity	0.6687	NPC297584
Remote Similarity	0.6687	NPC285078
Remote Similarity	0.6687	NPC313737
Remote Similarity	0.6687	NPC161155
Remote Similarity	0.6687	NPC6854
Remote Similarity	0.6687	NPC136951
Remote Similarity	0.6687	NPC97004
Remote Similarity	0.6687	NPC131198
Remote Similarity	0.6686	NPC211525
Remote Similarity	0.6686	NPC153694
Remote Similarity	0.6685	NPC21752
Remote Similarity	0.6685	NPC287588
Remote Similarity	0.6685	NPC210415
Remote Similarity	0.6685	NPC298851
Remote Similarity	0.6685	NPC293255
Remote Similarity	0.6685	NPC276674
Remote Similarity	0.6685	NPC33902
Remote Similarity	0.6685	NPC276993
Remote Similarity	0.6685	NPC181138
Remote Similarity	0.6685	NPC204385
Remote Similarity	0.6684	NPC471561
Remote Similarity	0.6667	NPC474902
Remote Similarity	0.6667	NPC83279
Remote Similarity	0.6667	NPC475102
Remote Similarity	0.6667	NPC285941
Remote Similarity	0.6667	NPC161827
Remote Similarity	0.6667	NPC249836
Remote Similarity	0.6667	NPC283152
Remote Similarity	0.6667	NPC32463
Remote Similarity	0.6667	NPC470586
Remote Similarity	0.6667	NPC138149
Remote Similarity	0.6667	NPC228040
Remote Similarity	0.6667	NPC127082
Remote Similarity	0.6667	NPC126637
Remote Similarity	0.6667	NPC258992
Remote Similarity	0.6649	NPC21425
Remote Similarity	0.6648	NPC206201
Remote Similarity	0.6647	NPC97282
Remote Similarity	0.6647	NPC5462
Remote Similarity	0.6645	NPC317758
Remote Similarity	0.6645	NPC211218
Remote Similarity	0.6644	NPC79543
Remote Similarity	0.6633	NPC470931
Remote Similarity	0.663	NPC473007
Remote Similarity	0.6629	NPC471604
Remote Similarity	0.6627	NPC470935
Remote Similarity	0.6627	NPC471032
Remote Similarity	0.6625	NPC214869

Drug Structure

NPD5811 OpenBabel08211708292D 31 34 0 0 0 0 0 0 0 0999 V2000 -4.8600 4.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7013 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 2.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 1.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7013 3.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7013 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5426 4.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5426 -1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 -1.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7013 2.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 -1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 -1.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 11 1 0 0 0 0 7 17 2 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 2 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 26 2 0 0 0 0 15 29 1 0 0 0 0 16 27 2 0 0 0 0 16 30 1 0 0 0 0 17 24 1 0 0 0 0 18 24 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 28 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	401.13
ALogP	-0.6138
MLogP	3.44
XLogP	5.901
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	85.19
RO5 Violation	1