NPASS drugs

Drug Information

Drug ID:	NPD8200
Drug Name:	Sodium Propionate
Molecular Formula:	C3H6O2.Na
Canonical SMILES:	[O-]C(=O)CC.[Na+]
Standard InCHI:	InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1
Standard InCHIKey:	JXKPEJDQGNYQSM-UHFFFAOYSA-M
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8200

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	9500
0.1-0.2	17001
0.2-0.3	3486
0.3-0.4	529
0.4-0.5	231
0.5-0.6	94
0.6-0.7	31
0.7-0.8	15
0.8-0.85	2
0.85-0.9	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.85	NPC181153
Intermediate Similarity	0.8095	NPC8187
Intermediate Similarity	0.8095	NPC203105
Intermediate Similarity	0.7895	NPC283245
Intermediate Similarity	0.7895	NPC68873
Intermediate Similarity	0.7895	NPC137050
Intermediate Similarity	0.75	NPC37493
Intermediate Similarity	0.7391	NPC28246
Intermediate Similarity	0.7391	NPC32280
Intermediate Similarity	0.7391	NPC41485

Showing 1 to 10 of 79 entries

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Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	73.03
ALogP	-0.8315
MLogP	1.57
XLogP	-0.308
HDA	2
HBD	0
Rotatable Bonds	3
TPSA	40.13
RO5 Violation	0