NPASS drugs

Drug Information

Drug ID:	NPD8798
Drug Name:	Valine
Molecular Formula:	C5H11NO2
Canonical SMILES:	N[C@H](C(=O)O)C(C)C
Standard InCHI:	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
Standard InCHIKey:	KZSNJWFQEVHDMF-BYPYZUCNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8798

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	64
0.1-0.2	16942
0.2-0.3	11277
0.3-0.4	1956
0.4-0.5	365
0.5-0.6	128
0.6-0.7	89
0.7-0.8	43
0.8-0.85	11
0.85-0.9	9
0.9-0.95	3
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	NPC132307
High Similarity	1.0	NPC325097
High Similarity	1.0	NPC126925
High Similarity	0.925	NPC121517
High Similarity	0.925	NPC168375
High Similarity	0.925	NPC326992
High Similarity	0.8889	NPC174246
High Similarity	0.8889	NPC43204
High Similarity	0.8889	NPC245027
High Similarity	0.8889	NPC84636

Showing 1 to 10 of 188 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB00161
ChEMBL	CHEMBL43068
IUPHAR/BPS
PharmaGKB	PA451843
KEGG Drug	D00039
PubChem CID
ChEBI	16414
CAS Number	72-18-4

Drug Properties

Molecular Weight	117.08
ALogP	-0.5739
MLogP	1.68
XLogP	-2.169
HDA	3
HBD	2
Rotatable Bonds	6
TPSA	63.32
RO5 Violation	0