NPASS drugs

Drug Information

Drug ID:	NPD9684
Drug Name:
Molecular Formula:	C9H23NO7P2
Canonical SMILES:	CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)[O-])O)C
Standard InCHI:	InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/p-1
Standard InCHIKey:	MPBVHIBUJCELCL-UHFFFAOYSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9684

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	387
0.1-0.2	24009
0.2-0.3	5238
0.3-0.4	981
0.4-0.5	253
0.5-0.6	19
0.6-0.7	3
0.7-0.8	0
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
Remote Similarity	0.6275	NPC81384
Remote Similarity	0.6	NPC79954
Remote Similarity	0.6	NPC314567

Drug Structure

NPD9684 OpenBabel08211713452D 23 22 0 0 1 0 0 0 0 0999 V2000 6.2174 2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7391 3.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 3.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8696 1.6567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9565 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9565 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 -0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -1.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -0.9565 0.0000 O 0 0 0 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 1.9130 -0.9565 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 1.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4348 -0.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 -1.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 -2.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 1 12 -1 M END $$$$

External Identifiers

TTD	DNCL003771
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23663991
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.09
ALogP	-2.7827
MLogP	1.35
XLogP	-2.108
HDA	8
HBD	4
Rotatable Bonds	16
TPSA	160.98
RO5 Violation	0