NPASS drugs

Drug Information

Drug ID:	NPD3818
Drug Name:	A-76202M
Molecular Formula:	C20H18O9
Canonical SMILES:	OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)Oc1ccc2c(c1O)occ(c2=O)c1ccc(cc1)O
Standard InCHI:	InChI=1S/C20H18O9/c21-7-14-16(24)18(26)20(29-14)28-13-6-5-11-15(23)12(8-27-19(11)17(13)25)9-1-3-10(22)4-2-9/h1-6,8,14,16,18,20-22,24-26H,7H2/t14-,16-,18+,20+/m1/s1
Standard InCHIKey:	BNGGDPFYEKDHDI-BIJSTVTOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3818

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	329
0.1-0.2	1227
0.2-0.3	2500
0.3-0.4	5833
0.4-0.5	6746
0.5-0.6	3131
0.6-0.7	3219
0.7-0.8	4417
0.8-0.85	1793
0.85-0.9	1270
0.9-0.95	392
0.95-1	33

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.975	NPC212748
High Similarity	0.9747	NPC165720
High Similarity	0.9689	NPC235575
High Similarity	0.9686	NPC254306
High Similarity	0.9684	NPC88043
High Similarity	0.9627	NPC72249
High Similarity	0.9625	NPC229729
High Similarity	0.9625	NPC45400
High Similarity	0.9571	NPC472607
High Similarity	0.9568	NPC205076

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Drug Structure

NPD3818 OpenBabel08211704332D 34 37 0 0 1 0 0 0 0 0999 V2000 6.9757 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2437 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3776 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2514 1.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 3.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 2.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 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 -1.8447 2.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 4.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 3.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 3.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 7 1 6 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 23 2 0 0 0 0 16 18 1 0 0 0 0 16 24 1 1 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 6 0 0 0 19 27 1 0 0 0 0 20 28 1 1 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010436
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	402.10
ALogP	-3.2838
MLogP	2.67
XLogP	0.647
HDA	5
HBD	5
Rotatable Bonds	9
TPSA	145.91
RO5 Violation	0