NPASS drugs

Drug Information

Drug ID:	NPD9618
Drug Name:	Metaraminol
Molecular Formula:	C9H13NO2
Canonical SMILES:	C[C@@H]([C@@H](c1cccc(c1)O)O)N
Standard InCHI:	InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1
Standard InCHIKey:	WXFIGDLSSYIKKV-RCOVLWMOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9618

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	89
0.1-0.2	651
0.2-0.3	3315
0.3-0.4	9658
0.4-0.5	6194
0.5-0.6	8347
0.6-0.7	2269
0.7-0.8	335
0.8-0.85	18
0.85-0.9	13
0.9-0.95	1
0.95-1	0

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9196	NPC137096
High Similarity	0.8962	NPC68055
High Similarity	0.8818	NPC145638
High Similarity	0.8818	NPC290566
High Similarity	0.8793	NPC115627
High Similarity	0.8793	NPC118522
High Similarity	0.8793	NPC169207
High Similarity	0.8585	NPC303611
High Similarity	0.8585	NPC164514
High Similarity	0.8585	NPC108606

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

External Identifiers

TTD	DAP000225
DrugBank	DB00610
ChEMBL	CHEMBL1201319
IUPHAR/BPS	7229
PharmaGKB	PA164748761
KEGG Drug
PubChem CID	5906
ChEBI	6794
CAS Number	54-49-9

Drug Properties

Molecular Weight	167.09
ALogP	-1.72
MLogP	2.12
XLogP	0.534
HDA	2
HBD	3
Rotatable Bonds	6
TPSA	66.48
RO5 Violation	0