NPASS drugs

Drug Information

Drug ID:	NPD9044
Drug Name:	Lysine
Molecular Formula:	C6H14N2O2
Canonical SMILES:	NCCCC[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
Standard InCHIKey:	KDXKERNSBIXSRK-YFKPBYRVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD9044

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	67
0.1-0.2	15596
0.2-0.3	11954
0.3-0.4	2421
0.4-0.5	520
0.5-0.6	172
0.6-0.7	89
0.7-0.8	45
0.8-0.85	15
0.85-0.9	8
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	NPC112890
High Similarity	1.0	NPC316231
High Similarity	1.0	NPC324825
High Similarity	0.8936	NPC93081
High Similarity	0.8936	NPC140872
High Similarity	0.8889	NPC323974
High Similarity	0.88	NPC279661
High Similarity	0.88	NPC183845
High Similarity	0.8696	NPC118459
High Similarity	0.8696	NPC327698

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB00123
ChEMBL	CHEMBL8085
IUPHAR/BPS
PharmaGKB	PA450280
KEGG Drug	D02304
PubChem CID
ChEBI	18019
CAS Number	56-87-1

Drug Properties

Molecular Weight	146.11
ALogP	-2.7491
MLogP	1.68
XLogP	-2.949
HDA	4
HBD	3
Rotatable Bonds	8
TPSA	89.34
RO5 Violation	0