NPASS drugs

Drug Information

Drug ID:	NPD9669
Drug Name:
Molecular Formula:	C9H18O9S2
Canonical SMILES:	OC[C@@H]([C@@H](C[S+]1C[C@H]([C@@H]([C@H]1CO)O)O)O)O[S-](=O)(=O)=O
Standard InCHI:	InChI=1S/C9H18O9S2/c10-1-7(18-20(15,16)17)5(12)3-19-4-6(13)9(14)8(19)2-11/h5-14H,1-4H2/t5-,6-,7+,8-,9+,19?/m1/s1
Standard InCHIKey:	SOWRVDSZMRPKRG-XESHOGEWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9669

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	836
0.1-0.2	15126
0.2-0.3	11495
0.3-0.4	3042
0.4-0.5	334
0.5-0.6	48
0.6-0.7	8
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7273	NPC327257
Remote Similarity	0.6418	NPC320012
Remote Similarity	0.6087	NPC149070
Remote Similarity	0.6087	NPC182541
Remote Similarity	0.6087	NPC187058
Remote Similarity	0.6087	NPC317060
Remote Similarity	0.6087	NPC127074
Remote Similarity	0.6087	NPC197207
Remote Similarity	0.6	NPC327718
Remote Similarity	0.5778	NPC301586
Remote Similarity	0.5778	NPC33415
Remote Similarity	0.5714	NPC66052
Remote Similarity	0.5714	NPC86412
Remote Similarity	0.5714	NPC325034
Remote Similarity	0.5714	NPC192065
Remote Similarity	0.5714	NPC293908

Drug Structure

NPD9669 OpenBabel08211713452D 25 25 0 0 1 0 0 0 0 0999 V2000 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -3.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.9230 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 5.5388 -1.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5878 -2.5411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5388 -2.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -3.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -0.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -2.8198 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 4.0000 -1.7321 0.0000 S 0 3 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 -4.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 -1.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2433 -3.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 3 1 6 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 1 0 0 0 7 1 1 6 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 1 0 0 0 9 14 1 6 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 20 2 0 0 0 0 16 20 2 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 M CHG 2 19 1 20 -1 M END $$$$

External Identifiers

TTD	DNC011282
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6451151
ChEBI
CAS Number

Drug Properties

Molecular Weight	334.04
ALogP
MLogP	1.24
XLogP
HDA	9
HBD	5
Rotatable Bonds	12
TPSA	161.59
RO5 Violation	0