NPASS drugs

Drug Information

Drug ID:	NPD8624
Drug Name:	Threonine
Molecular Formula:	C4H9NO3
Canonical SMILES:	C[C@H]([C@@H](C(=O)O)N)O
Standard InCHI:	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
Standard InCHIKey:	AYFVYJQAPQTCCC-GBXIJSLDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8624

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	218
0.1-0.2	15332
0.2-0.3	11574
0.3-0.4	2937
0.4-0.5	507
0.5-0.6	205
0.6-0.7	76
0.7-0.8	33
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	2

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	NPC93888
High Similarity	1.0	NPC270805
High Similarity	0.8542	NPC327542
Intermediate Similarity	0.8444	NPC226265
Intermediate Similarity	0.8444	NPC219143
Intermediate Similarity	0.8222	NPC168375
Intermediate Similarity	0.8222	NPC326992
Intermediate Similarity	0.8222	NPC121517
Intermediate Similarity	0.7959	NPC181588
Intermediate Similarity	0.7872	NPC167986

Showing 1 to 10 of 179 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB00156
ChEMBL	CHEMBL291747
IUPHAR/BPS
PharmaGKB	PA451673
KEGG Drug	D00041
PubChem CID
ChEBI	16857
CAS Number	72-19-5

Drug Properties

Molecular Weight	119.06
ALogP	-1.6062
MLogP	1.46
XLogP	-3.496
HDA	4
HBD	3
Rotatable Bonds	6
TPSA	83.55
RO5 Violation	0