NPASS drugs

Drug Information

Drug ID:	NPD5408
Drug Name:
Molecular Formula:	C23H16O6
Canonical SMILES:	OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O
Standard InCHI:	InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
Standard InCHIKey:	WLJNZVDCPSBLRP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5408

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	264
0.1-0.2	1247
0.2-0.3	1970
0.3-0.4	5561
0.4-0.5	8018
0.5-0.6	3721
0.6-0.7	6415
0.7-0.8	3374
0.8-0.85	238
0.85-0.9	76
0.9-0.95	5
0.95-1	1

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	1.0	NPC62272
High Similarity	0.9098	NPC474517
High Similarity	0.9098	NPC72669
High Similarity	0.9058	NPC225243
High Similarity	0.9	NPC236189
High Similarity	0.9	NPC296752
High Similarity	0.8971	NPC283088
High Similarity	0.8958	NPC205766
High Similarity	0.8936	NPC10764
High Similarity	0.8929	NPC239136

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Drug Structure

NPD5408 OpenBabel08211708292D 33 36 0 0 0 0 0 0 0 0999 V2000 -2.5279 2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0557 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 -1.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8983 -0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0557 -1.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 1.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -2.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 1.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8983 -2.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 9 18 2 0 0 0 0 10 13 1 0 0 0 0 10 19 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001413; DNC000426
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9578787; 5281086
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.09
ALogP	-0.944
MLogP	3.33
XLogP	7.252
HDA	4
HBD	4
Rotatable Bonds	8
TPSA	115.06
RO5 Violation	1