NPASS drugs

Drug Information

Drug ID:	NPD8217
Drug Name:
Molecular Formula:	C3H7NO3
Canonical SMILES:	OC[C@H](C(=O)O)N
Standard InCHI:	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1
Standard InCHIKey:	MTCFGRXMJLQNBG-UWTATZPHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8217

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	1238
0.1-0.2	21445
0.2-0.3	6924
0.3-0.4	860
0.4-0.5	240
0.5-0.6	96
0.6-0.7	55
0.7-0.8	22
0.8-0.85	8
0.85-0.9	0
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	NPC219143
High Similarity	1.0	NPC226265
Intermediate Similarity	0.8444	NPC270805
Intermediate Similarity	0.8444	NPC93888
Intermediate Similarity	0.8409	NPC181588
Intermediate Similarity	0.8205	NPC21290
Intermediate Similarity	0.8205	NPC116709
Intermediate Similarity	0.8205	NPC272614
Intermediate Similarity	0.8043	NPC286989
Intermediate Similarity	0.8	NPC63621

Showing 1 to 10 of 118 entries

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Drug Structure

External Identifiers

TTD	DNC002629
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71077
ChEBI
CAS Number

Drug Properties

Molecular Weight	105.04
ALogP	-1.5955
MLogP	1.35
XLogP	-3.956
HDA	4
HBD	3
Rotatable Bonds	5
TPSA	83.55
RO5 Violation	0