NPASS drugs

Drug Information

Drug ID:	NPD9065
Drug Name:	Phytic Acid; Myo-inositol Hexaphosphate
Molecular Formula:	C6H18O24P6
Canonical SMILES:	OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
Standard InCHI:	"InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-"
Standard InCHIKey:	IMQLKJBTEOYOSI-GPIVLXJGSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9065

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	182850
0.1-0.2	28325
0.2-0.3	487
0.3-0.4	55
0.4-0.5	11
0.5-0.6	7
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
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	NPC188428
High Similarity	1.0	NPC153283
High Similarity	1.0	NPC53401
Remote Similarity	0.619	NPC318084
Remote Similarity	0.619	NPC318700
Remote Similarity	0.5909	NPC32561
Remote Similarity	0.5714	NPC317825
Remote Similarity	0.5714	NPC609544
Remote Similarity	0.5455	NPC278465
Remote Similarity	0.5455	NPC325153
Remote Similarity	0.5455	NPC322803
Remote Similarity	0.5263	NPC31433

Drug Structure

NPD9065 OpenBabel08211713152D 48 48 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 1 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 2.0981 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -4.0000 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 1.7321 -0.0000 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 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 2.5981 0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 P 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 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.2321 0.0000 H 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 -0.8660 -0.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -4.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 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 25 1 1 0 0 0 2 4 1 0 0 0 0 2 26 1 6 0 0 0 3 5 1 0 0 0 0 3 27 1 1 0 0 0 4 6 1 0 0 0 0 4 28 1 1 0 0 0 5 6 1 0 0 0 0 5 29 1 1 0 0 0 6 30 1 6 0 0 0 7 31 1 0 0 0 0 7 37 1 0 0 0 0 8 31 1 0 0 0 0 8 38 1 0 0 0 0 9 31 2 0 0 0 0 10 32 1 0 0 0 0 10 39 1 0 0 0 0 11 32 1 0 0 0 0 11 40 1 0 0 0 0 12 32 2 0 0 0 0 13 33 1 0 0 0 0 13 41 1 0 0 0 0 14 33 1 0 0 0 0 14 42 1 0 0 0 0 15 33 2 0 0 0 0 16 34 1 0 0 0 0 16 43 1 0 0 0 0 17 34 1 0 0 0 0 17 44 1 0 0 0 0 18 34 2 0 0 0 0 19 35 1 0 0 0 0 19 45 1 0 0 0 0 20 35 1 0 0 0 0 20 46 1 0 0 0 0 21 35 2 0 0 0 0 22 36 1 0 0 0 0 22 47 1 0 0 0 0 23 36 1 0 0 0 0 23 48 1 0 0 0 0 24 36 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013725
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	659.86
ALogP	-2.679
MLogP	-1.18
XLogP	-11.406
HDA	24
HBD	12
Rotatable Bonds	24
TPSA	459.42
RO5 Violation	3