NPASS drugs

Drug Information

Drug ID:	NPD9035
Drug Name:
Molecular Formula:	C6H13O9P
Canonical SMILES:	OC1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI:	"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1"
Standard InCHIKey:	NBSCHQHZLSJFNQ-GASJEMHNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9035

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	114544
0.1-0.2	95088
0.2-0.3	1813
0.3-0.4	157
0.4-0.5	115
0.5-0.6	9
0.6-0.7	6
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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	NPC318130
High Similarity	1.0	NPC497772
High Similarity	1.0	NPC538738
Intermediate Similarity	0.8065	NPC322158
Intermediate Similarity	0.8065	NPC607457
Remote Similarity	0.6667	NPC14144
Remote Similarity	0.6667	NPC159863
Remote Similarity	0.6389	NPC320416
Remote Similarity	0.6286	NPC574525
Remote Similarity	0.6053	NPC327888
Remote Similarity	0.6053	NPC563496
Remote Similarity	0.5897	NPC317233
Remote Similarity	0.5385	NPC321326
Remote Similarity	0.5385	NPC530505
Remote Similarity	0.5349	NPC87135
Remote Similarity	0.5306	NPC323983
Remote Similarity	0.5238	NPC321142
Remote Similarity	0.5122	NPC324892
Remote Similarity	0.5116	NPC596378
Remote Similarity	0.5111	NPC528120

Drug Structure

NPD9035 OpenBabel08211713152D 22 22 0 0 1 0 0 0 0 0999 V2000 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 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 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 1 0 0 0 4 5 1 0 0 0 0 4 8 1 6 0 0 0 5 6 1 0 0 0 0 5 9 1 1 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003447
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5958
ChEBI
CAS Number

Drug Properties

Molecular Weight	260.03
ALogP	-2.4492
MLogP	1.02
XLogP	-3.355
HDA	9
HBD	6
Rotatable Bonds	9
TPSA	166.72
RO5 Violation	1