NPASS drugs

Drug Information

Drug ID:	NPD8201
Drug Name:	Propionic Acid
Molecular Formula:	C3H6O2
Canonical SMILES:	CCC(=O)O
Standard InCHI:	InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
Standard InCHIKey:	XBDQKXXYIPTUBI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8201

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	4272
0.1-0.2	19182
0.2-0.3	6103
0.3-0.4	823
0.4-0.5	307
0.5-0.6	144
0.6-0.7	39
0.7-0.8	14
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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	NPC181153
High Similarity	0.85	NPC68873
Intermediate Similarity	0.8333	NPC149209
Intermediate Similarity	0.8333	NPC314668
Intermediate Similarity	0.8333	NPC286233
Intermediate Similarity	0.8333	NPC230726
Intermediate Similarity	0.7619	NPC283245
Intermediate Similarity	0.76	NPC3343
Intermediate Similarity	0.7407	NPC292641
Intermediate Similarity	0.7407	NPC174368

Showing 1 to 10 of 84 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB03766
ChEMBL	CHEMBL14021
IUPHAR/BPS
PharmaGKB
KEGG Drug	D02310
PubChem CID
ChEBI	30768
CAS Number	79-09-4

Drug Properties

Molecular Weight	74.04
ALogP	-0.1537
MLogP	1.57
XLogP	0.173
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0