NPASS drugs

Drug Information

Drug ID:	NPD9448
Drug Name:	Octanoic Acid
Molecular Formula:	C8H16O2
Canonical SMILES:	CCCCCCCC(=O)O
Standard InCHI:	InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
Standard InCHIKey:	WWZKQHOCKIZLMA-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9448

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	288
0.1-0.2	6373
0.2-0.3	13119
0.3-0.4	7307
0.4-0.5	3002
0.5-0.6	512
0.6-0.7	158
0.7-0.8	66
0.8-0.85	28
0.85-0.9	13
0.9-0.95	16
0.95-1	8

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	NPC113928
High Similarity	1.0	NPC154186
High Similarity	1.0	NPC301585
High Similarity	1.0	NPC301696
High Similarity	1.0	NPC201844
High Similarity	1.0	NPC14227
High Similarity	1.0	NPC261080
High Similarity	1.0	NPC279026
High Similarity	0.9474	NPC171736
High Similarity	0.9474	NPC216630

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB04519
ChEMBL	CHEMBL324846
IUPHAR/BPS
PharmaGKB
KEGG Drug	D05220
PubChem CID
ChEBI	28837
CAS Number	124-07-2

Drug Properties

Molecular Weight	144.12
ALogP	-1.5937
MLogP	2.12
XLogP	3.018
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	37.3
RO5 Violation	0