NPASS drugs

Drug Information

Drug ID:	NPD286
Drug Name:	Paraoxon
Molecular Formula:	C10H14NO6P
Canonical SMILES:	CCOP(=O)(Oc1ccc(cc1)N(=O)=O)OCC
Standard InCHI:	InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
Standard InCHIKey:	WYMSBXTXOHUIGT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD286

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	129
0.1-0.2	3557
0.2-0.3	9852
0.3-0.4	9139
0.4-0.5	7532
0.5-0.6	647
0.6-0.7	24
0.7-0.8	6
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
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	NPC329190
High Similarity	0.972	NPC322735
High Similarity	0.9439	NPC329358
Intermediate Similarity	0.8468	NPC44836
Intermediate Similarity	0.7787	NPC321869
Intermediate Similarity	0.7672	NPC76327
Intermediate Similarity	0.7456	NPC70201
Intermediate Similarity	0.7438	NPC264782
Intermediate Similarity	0.7107	NPC255721
Intermediate Similarity	0.7049	NPC9336
Remote Similarity	0.6934	NPC317872
Remote Similarity	0.6911	NPC226914
Remote Similarity	0.6905	NPC222982
Remote Similarity	0.6891	NPC311660
Remote Similarity	0.6833	NPC256838
Remote Similarity	0.6636	NPC322285
Remote Similarity	0.64	NPC40209
Remote Similarity	0.6357	NPC313466
Remote Similarity	0.6324	NPC315632
Remote Similarity	0.6268	NPC91615
Remote Similarity	0.619	NPC476462
Remote Similarity	0.6181	NPC159589
Remote Similarity	0.617	NPC314473
Remote Similarity	0.6133	NPC473769
Remote Similarity	0.6122	NPC314113
Remote Similarity	0.6107	NPC260601
Remote Similarity	0.6083	NPC476483
Remote Similarity	0.6075	NPC215445
Remote Similarity	0.6056	NPC473987
Remote Similarity	0.6054	NPC204156
Remote Similarity	0.604	NPC168750
Remote Similarity	0.6018	NPC307456
Remote Similarity	0.6	NPC314278
Remote Similarity	0.6	NPC323798
Remote Similarity	0.5959	NPC122542
Remote Similarity	0.5931	NPC297584
Remote Similarity	0.5913	NPC15839
Remote Similarity	0.5878	NPC469828
Remote Similarity	0.5862	NPC208022
Remote Similarity	0.584	NPC323726
Remote Similarity	0.5839	NPC47986
Remote Similarity	0.5833	NPC280382
Remote Similarity	0.5823	NPC112766
Remote Similarity	0.5812	NPC23837
Remote Similarity	0.5811	NPC166667
Remote Similarity	0.5811	NPC316574
Remote Similarity	0.5811	NPC126637
Remote Similarity	0.5794	NPC29601
Remote Similarity	0.5789	NPC124576
Remote Similarity	0.5769	NPC37584
Remote Similarity	0.5755	NPC326079
Remote Similarity	0.5736	NPC313362
Remote Similarity	0.5732	NPC184161
Remote Similarity	0.5714	NPC19023
Remote Similarity	0.5706	NPC288305
Remote Similarity	0.5705	NPC159722
Remote Similarity	0.5704	NPC325013
Remote Similarity	0.5703	NPC178902
Remote Similarity	0.5688	NPC271732
Remote Similarity	0.5687	NPC70549
Remote Similarity	0.5686	NPC470394
Remote Similarity	0.5686	NPC470404
Remote Similarity	0.5686	NPC282578
Remote Similarity	0.5686	NPC470403
Remote Similarity	0.5676	NPC100980
Remote Similarity	0.5673	NPC471785
Remote Similarity	0.5669	NPC155847
Remote Similarity	0.5669	NPC289381
Remote Similarity	0.5667	NPC206876
Remote Similarity	0.5664	NPC250476
Remote Similarity	0.5658	NPC470090
Remote Similarity	0.5655	NPC290069
Remote Similarity	0.5649	NPC186469
Remote Similarity	0.5644	NPC139506
Remote Similarity	0.5644	NPC292143
Remote Similarity	0.5635	NPC313918
Remote Similarity	0.5625	NPC10875
Remote Similarity	0.5625	NPC10730
Remote Similarity	0.5625	NPC301874
Remote Similarity	0.5621	NPC220560
Remote Similarity	0.562	NPC104216
Remote Similarity	0.5617	NPC306366
Remote Similarity	0.5615	NPC42383
Remote Similarity	0.5614	NPC65517
Remote Similarity	0.5613	NPC470395
Remote Similarity	0.5613	NPC146370
Remote Similarity	0.5606	NPC97811

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	275.06
ALogP	1.2668
MLogP	1.68
XLogP	2.375
HDA	3
HBD	0
Rotatable Bonds	10
TPSA	97.71
RO5 Violation	0