NPASS drugs

Drug Information

Drug ID:	NPD9443
Drug Name:
Molecular Formula:	C8H15NO4
Canonical SMILES:	O[C@@H]1[C@@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2
Standard InCHI:	InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1
Standard InCHIKey:	JDVVGAQPNNXQDW-TVNFTVLESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9443

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	49
0.1-0.2	6203
0.2-0.3	17018
0.3-0.4	6409
0.4-0.5	891
0.5-0.6	204
0.6-0.7	40
0.7-0.8	37
0.8-0.85	31
0.85-0.9	5
0.9-0.95	0
0.95-1	3

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC34291
High Similarity	1.0	NPC126664
High Similarity	0.9516	NPC233034
High Similarity	0.875	NPC471419
High Similarity	0.875	NPC163134
High Similarity	0.8529	NPC163538
High Similarity	0.8529	NPC115800
High Similarity	0.8507	NPC474469
Intermediate Similarity	0.8485	NPC12514
Intermediate Similarity	0.8485	NPC294883

Showing 1 to 10 of 143 entries

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Drug Structure

External Identifiers

TTD	DIB000712
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	189.10
ALogP	-2.3448
MLogP	1.79
XLogP	-1.792
HDA	5
HBD	4
Rotatable Bonds	4
TPSA	84.16
RO5 Violation	0