NPASS drugs

Drug Information

Drug ID:	NPD5799
Drug Name:	D-21805
Molecular Formula:	C23H50AsO4P
Canonical SMILES:	CCCCCCCCCCCCCCCCCCOP(=O)(OCC[As+](C)(C)C)[O-]
Standard InCHI:	InChI=1S/C23H50AsO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23-21-24(2,3)4/h5-23H2,1-4H3
Standard InCHIKey:	OZJQEYCFOVPWNM-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5799

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	472
0.1-0.2	15212
0.2-0.3	10622
0.3-0.4	4062
0.4-0.5	393
0.5-0.6	100
0.6-0.7	27
0.7-0.8	2
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	0.7179	NPC474120
Intermediate Similarity	0.7179	NPC474089
Remote Similarity	0.6944	NPC120097
Remote Similarity	0.68	NPC473872
Remote Similarity	0.6667	NPC272426
Remote Similarity	0.65	NPC291158
Remote Similarity	0.65	NPC181516
Remote Similarity	0.65	NPC152759
Remote Similarity	0.65	NPC12231
Remote Similarity	0.65	NPC272998
Remote Similarity	0.65	NPC205141
Remote Similarity	0.65	NPC185538
Remote Similarity	0.65	NPC139131
Remote Similarity	0.6429	NPC474914
Remote Similarity	0.6429	NPC474392
Remote Similarity	0.6341	NPC139569
Remote Similarity	0.6279	NPC74352
Remote Similarity	0.6279	NPC128996
Remote Similarity	0.625	NPC126915
Remote Similarity	0.6222	NPC152008
Remote Similarity	0.619	NPC97967
Remote Similarity	0.6136	NPC197039
Remote Similarity	0.6	NPC185041
Remote Similarity	0.6	NPC112242
Remote Similarity	0.6	NPC24506
Remote Similarity	0.6	NPC236797
Remote Similarity	0.6	NPC225783
Remote Similarity	0.6	NPC147096
Remote Similarity	0.6	NPC163556
Remote Similarity	0.5965	NPC319131
Remote Similarity	0.5965	NPC474627
Remote Similarity	0.5965	NPC201338
Remote Similarity	0.5965	NPC328786
Remote Similarity	0.5965	NPC174485
Remote Similarity	0.5957	NPC474126
Remote Similarity	0.5957	NPC474125
Remote Similarity	0.5814	NPC196442
Remote Similarity	0.5814	NPC301398
Remote Similarity	0.5814	NPC223374
Remote Similarity	0.5814	NPC86545
Remote Similarity	0.5714	NPC72324
Remote Similarity	0.5714	NPC66124
Remote Similarity	0.5714	NPC1748
Remote Similarity	0.5714	NPC319034
Remote Similarity	0.5714	NPC147054
Remote Similarity	0.5714	NPC193062
Remote Similarity	0.5652	NPC221022
Remote Similarity	0.5652	NPC471282
Remote Similarity	0.5641	NPC68114
Remote Similarity	0.5625	NPC203531
Remote Similarity	0.5625	NPC236579

Drug Structure

NPD5799 OpenBabel08211708292D 29 28 0 0 0 0 0 0 0 0999 V2000 -14.0000 -9.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -10.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5000 -10.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -9.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0000 -9.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -9.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5000 -9.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -8.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 -8.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 -7.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -6.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -6.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 As 0 3 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.1340 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 M CHG 2 24 1 26 -1 M END $$$$

External Identifiers

TTD	DIB014535
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	496.27
ALogP	-5.1402
MLogP	3.33
XLogP	9.944
HDA	4
HBD	0
Rotatable Bonds	27
TPSA	68.4
RO5 Violation	2