NPASS drugs

Drug Information

Drug ID:	NPD9016
Drug Name:
Molecular Formula:	C6H13NO2
Canonical SMILES:	CCCC[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
Standard InCHIKey:	LRQKBLKVPFOOQJ-YFKPBYRVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9016

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	52
0.1-0.2	14540
0.2-0.3	12008
0.3-0.4	3338
0.4-0.5	582
0.5-0.6	206
0.6-0.7	94
0.7-0.8	42
0.8-0.85	17
0.85-0.9	6
0.9-0.95	2
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	0.9565	NPC112890
High Similarity	0.9565	NPC316231
High Similarity	0.9565	NPC324825
High Similarity	0.9111	NPC118459
High Similarity	0.9111	NPC327698
High Similarity	0.8889	NPC323974
High Similarity	0.88	NPC183845
High Similarity	0.88	NPC279661
High Similarity	0.8654	NPC278209
High Similarity	0.8542	NPC93081

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNC002729
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	21236
ChEBI
CAS Number

Drug Properties

Molecular Weight	131.09
ALogP	-1.9595
MLogP	1.79
XLogP	-1.328
HDA	3
HBD	2
Rotatable Bonds	7
TPSA	63.32
RO5 Violation	0