NPASS drugs

Drug Information

Drug ID:	NPD970
Drug Name:
Molecular Formula:	C13H12O6
Canonical SMILES:	COc1cc2cc(oc(=O)c2c(c1)O)C(C(=O)O)C
Standard InCHI:	"InChI=1S/C13H12O6/c1-6(12(15)16)10-4-7-3-8(18-2)5-9(14)11(7)13(17)19-10/h3-6,14H,1-2H3,(H,15,16)"
Standard InCHIKey:	BPZCXUROMKDLGX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD970

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	122031
0.1-0.2	82612
0.2-0.3	6833
0.3-0.4	199
0.4-0.5	33
0.5-0.6	22
0.6-0.7	6
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC565880
Remote Similarity	0.6852	NPC521756
Remote Similarity	0.66	NPC127590
Remote Similarity	0.6379	NPC536482
Remote Similarity	0.6333	NPC521302
Remote Similarity	0.6038	NPC172786
Remote Similarity	0.6	NPC519161
Remote Similarity	0.5893	NPC140641
Remote Similarity	0.5893	NPC481538
Remote Similarity	0.5893	NPC578622
Remote Similarity	0.5714	NPC251500
Remote Similarity	0.5593	NPC503414
Remote Similarity	0.5517	NPC526786
Remote Similarity	0.55	NPC498669
Remote Similarity	0.5424	NPC71735
Remote Similarity	0.541	NPC561948
Remote Similarity	0.5333	NPC483424
Remote Similarity	0.5323	NPC483429
Remote Similarity	0.5323	NPC507005
Remote Similarity	0.5323	NPC568004
Remote Similarity	0.5323	NPC574826
Remote Similarity	0.5246	NPC483423
Remote Similarity	0.5246	NPC283229
Remote Similarity	0.5238	NPC483422
Remote Similarity	0.5238	NPC556231
Remote Similarity	0.5161	NPC483421
Remote Similarity	0.5161	NPC483420
Remote Similarity	0.5161	NPC528021
Remote Similarity	0.5161	NPC534554

Drug Structure

NPD970 OpenBabel08201723592D 21 22 0 0 1 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 -5.1962 -1.0000 0.0000 C 0 0 0 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 -1.5000 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 0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 -2.5981 0.5000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -2.5981 1.5000 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 1.7321 -3.0000 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 -4.3301 -1.5000 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 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 18 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005383
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5493470
ChEBI
CAS Number

Drug Properties

Molecular Weight	264.06
ALogP	-0.5272
MLogP	2.23
XLogP	1.235
HDA	4
HBD	2
Rotatable Bonds	7
TPSA	93.06
RO5 Violation	0