NPASS drugs

Drug Information

Drug ID:	NPD8211
Drug Name:
Molecular Formula:	C3H7NO2
Canonical SMILES:	C[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
Standard InCHIKey:	QNAYBMKLOCPYGJ-REOHCLBHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8211

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	2651
0.1-0.2	22585
0.2-0.3	4497
0.3-0.4	743
0.4-0.5	200
0.5-0.6	91
0.6-0.7	61
0.7-0.8	37
0.8-0.85	17
0.85-0.9	4
0.9-0.95	1
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	NPC116709
High Similarity	1.0	NPC21290
High Similarity	1.0	NPC272614
High Similarity	0.9143	NPC63621
High Similarity	0.8919	NPC53449
High Similarity	0.8919	NPC168375
High Similarity	0.8919	NPC121517
High Similarity	0.8919	NPC326992
Intermediate Similarity	0.8462	NPC167986
Intermediate Similarity	0.8462	NPC291186

Showing 1 to 10 of 146 entries

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Drug Structure

External Identifiers

TTD	DAP000805
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5950
ChEBI
CAS Number

Drug Properties

Molecular Weight	89.05
ALogP	-1.0955
MLogP	1.46
XLogP	-2.824
HDA	3
HBD	2
Rotatable Bonds	4
TPSA	63.32
RO5 Violation	0