NPASS drugs

Drug Information

Drug ID:	NPD943
Drug Name:	Exifone
Molecular Formula:	C13H10O7
Canonical SMILES:	O=C(c1ccc(c(c1O)O)O)c1cc(O)c(c(c1)O)O
Standard InCHI:	InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H
Standard InCHIKey:	XEDWWPGWIXPVRQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD943

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	281
0.1-0.2	1301
0.2-0.3	2820
0.3-0.4	7611
0.4-0.5	5587
0.5-0.6	3042
0.6-0.7	4638
0.7-0.8	4404
0.8-0.85	959
0.85-0.9	211
0.9-0.95	25
0.95-1	11

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	NPC135801
High Similarity	0.992	NPC469526
High Similarity	0.992	NPC34070
High Similarity	0.984	NPC26697
High Similarity	0.984	NPC233056
High Similarity	0.96	NPC107672
High Similarity	0.9538	NPC264112
High Similarity	0.9538	NPC65005
High Similarity	0.9538	NPC194764
High Similarity	0.9528	NPC244441

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Drug Structure

NPD943 OpenBabel08201723592D 26 27 0 0 0 0 0 0 0 0999 V2000 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 -0.0000 1.0000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 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 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 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	278.04
ALogP	-3.0256
MLogP	2.12
XLogP	0.778
HDA	1
HBD	6
Rotatable Bonds	8
TPSA	138.45
RO5 Violation	1