NPASS drugs

Drug Information

Drug ID:	NPD8991
Drug Name:	OXY-111A
Molecular Formula:	C6H12O21P6
Canonical SMILES:	OP1(=O)O[C@@H]2[C@H](OP(=O)(O1)O)[C@H]1OP(=O)(O)OP(=O)(O[C@@H]1[C@@H]1[C@@H]2OP(=O)(O)OP(=O)(O1)O)O
Standard InCHI:	InChI=1S/C6H12O21P6/c7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5/h1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t1-,2-,3-,4+,5-,6-/m0/s1
Standard InCHIKey:	HEDKSUBRULAYNO-CNWJWELYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8991

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	1068
0.1-0.2	14434
0.2-0.3	13751
0.3-0.4	1465
0.4-0.5	129
0.5-0.6	21
0.6-0.7	13
0.7-0.8	1
0.8-0.85	6
0.85-0.9	2
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
High Similarity	0.8958	NPC188428
High Similarity	0.8958	NPC318700
Intermediate Similarity	0.8269	NPC278465
Intermediate Similarity	0.8269	NPC322803
Intermediate Similarity	0.8269	NPC321102
Intermediate Similarity	0.8269	NPC325153
Intermediate Similarity	0.8039	NPC325822
Intermediate Similarity	0.8039	NPC61270
Intermediate Similarity	0.7308	NPC314613
Remote Similarity	0.6471	NPC99573
Remote Similarity	0.6471	NPC111882
Remote Similarity	0.6471	NPC102981
Remote Similarity	0.6471	NPC88278
Remote Similarity	0.6471	NPC227707
Remote Similarity	0.6452	NPC174485
Remote Similarity	0.6102	NPC103672
Remote Similarity	0.6102	NPC320043
Remote Similarity	0.6	NPC107091
Remote Similarity	0.6	NPC317626
Remote Similarity	0.6	NPC207656
Remote Similarity	0.6	NPC314821
Remote Similarity	0.6	NPC317501
Remote Similarity	0.5932	NPC329095
Remote Similarity	0.5789	NPC88638
Remote Similarity	0.5714	NPC3547

Drug Structure

NPD8991 OpenBabel08211713152D 39 42 0 0 1 0 0 0 0 0999 V2000 3.4888 -1.4010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6228 -1.9010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4888 -0.4010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7568 -1.4010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6228 0.0990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7568 -0.4010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4963 -3.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6453 -2.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -4.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -4.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6453 0.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 1.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 2.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 2.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -2.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -2.7908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 0.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -1.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -2.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -0.0356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 1.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -2.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 -3.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 1.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -0.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -2.7219 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.1539 -3.6229 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.7144 0.9199 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.1539 1.8209 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -1.8019 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.3472 -4.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 -5.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -0.4342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 3.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 -1.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 1.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 19 1 1 0 0 0 2 4 1 0 0 0 0 2 20 1 6 0 0 0 3 5 1 0 0 0 0 3 21 1 1 0 0 0 4 6 1 0 0 0 0 4 23 1 1 0 0 0 5 6 1 0 0 0 0 5 22 1 1 0 0 0 6 24 1 6 0 0 0 7 28 1 0 0 0 0 7 34 1 0 0 0 0 8 28 2 0 0 0 0 9 29 1 0 0 0 0 9 35 1 0 0 0 0 10 29 2 0 0 0 0 11 30 1 0 0 0 0 11 36 1 0 0 0 0 12 30 2 0 0 0 0 13 31 1 0 0 0 0 13 37 1 0 0 0 0 14 31 2 0 0 0 0 15 32 1 0 0 0 0 15 38 1 0 0 0 0 16 32 2 0 0 0 0 17 33 1 0 0 0 0 17 39 1 0 0 0 0 18 33 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001905
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	605.83
ALogP	-1.884
MLogP	-0.85
XLogP	-8.352
HDA	21
HBD	6
Rotatable Bonds	6
TPSA	365.73
RO5 Violation	2