NPASS drugs

Drug Information

Drug ID:	NPD6832
Drug Name:	TU-2100
Molecular Formula:	C27H32O8
Canonical SMILES:	CCOC(=O)c1ccccc1OC(=O)CCCCCCCC(=O)Oc1ccccc1C(=O)OCC
Standard InCHI:	InChI=1S/C27H32O8/c1-3-32-26(30)20-14-10-12-16-22(20)34-24(28)18-8-6-5-7-9-19-25(29)35-23-17-13-11-15-21(23)27(31)33-4-2/h10-17H,3-9,18-19H2,1-2H3
Standard InCHIKey:	LIBAUACOIKWWKP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6832

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	227
0.1-0.2	1128
0.2-0.3	2371
0.3-0.4	5952
0.4-0.5	7480
0.5-0.6	2796
0.6-0.7	6001
0.7-0.8	4659
0.8-0.85	255
0.85-0.9	17
0.9-0.95	4
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9256	NPC230951
High Similarity	0.9134	NPC238309
High Similarity	0.9008	NPC45104
High Similarity	0.9008	NPC217423
High Similarity	0.8976	NPC264428
High Similarity	0.8968	NPC4164
High Similarity	0.888	NPC311219
High Similarity	0.8843	NPC188907
High Similarity	0.8722	NPC66705
High Similarity	0.871	NPC54243

Showing 1 to 10 of 200 entries

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Drug Structure

NPD6832 OpenBabel08211710072D 35 36 0 0 0 0 0 0 0 0999 V2000 -6.9282 -4.0000 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 -6.9282 -3.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -2.5981 -2.5000 0.0000 C 0 0 0 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 -2.5981 -1.5000 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 -3.4641 -3.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -4.3301 -1.5000 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 -5.1962 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 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 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 3 1 0 0 0 0 2 4 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 28 2 0 0 0 0 24 34 1 0 0 0 0 25 29 2 0 0 0 0 25 35 1 0 0 0 0 26 30 2 0 0 0 0 26 32 1 0 0 0 0 27 31 2 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015300
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	484.21
ALogP	-1.0294
MLogP	3.55
XLogP	7.957
HDA	6
HBD	0
Rotatable Bonds	20
TPSA	105.2
RO5 Violation	2