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 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	867
0.1-0.2	11579
0.2-0.3	15420
0.3-0.4	2724
0.4-0.5	220
0.5-0.6	54
0.6-0.7	16
0.7-0.8	2
0.8-0.85	0
0.85-0.9	2
0.9-0.95	4
0.95-1	2

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	1.0	NPC188428
High Similarity	1.0	NPC318700
High Similarity	0.9167	NPC321102
High Similarity	0.9167	NPC325153
High Similarity	0.9167	NPC322803
High Similarity	0.9167	NPC278465
High Similarity	0.8542	NPC61270
High Similarity	0.8542	NPC325822
Intermediate Similarity	0.7755	NPC314613
Intermediate Similarity	0.7069	NPC174485
Remote Similarity	0.6875	NPC102981
Remote Similarity	0.6875	NPC99573
Remote Similarity	0.6875	NPC227707
Remote Similarity	0.6875	NPC88278
Remote Similarity	0.6875	NPC111882
Remote Similarity	0.6429	NPC320043
Remote Similarity	0.6429	NPC103672
Remote Similarity	0.6346	NPC107091
Remote Similarity	0.6346	NPC207656
Remote Similarity	0.6316	NPC317626
Remote Similarity	0.6316	NPC317501
Remote Similarity	0.6316	NPC314821
Remote Similarity	0.625	NPC329095
Remote Similarity	0.6111	NPC88638
Remote Similarity	0.6029	NPC321873
Remote Similarity	0.6	NPC3547
Remote Similarity	0.5833	NPC86412
Remote Similarity	0.5833	NPC66052
Remote Similarity	0.5833	NPC293908
Remote Similarity	0.5833	NPC325034
Remote Similarity	0.5833	NPC192065

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
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