NPASS drugs

Drug Information

Drug ID:	NPD296
Drug Name:	Methamphetamine
Molecular Formula:	C10H15N
Canonical SMILES:	CN[C@H](Cc1ccccc1)C
Standard InCHI:	"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1"
Standard InCHIKey:	MYWUZJCMWCOHBA-VIFPVBQESA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD296

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	170165
0.1-0.2	39057
0.2-0.3	2242
0.3-0.4	236
0.4-0.5	26
0.5-0.6	5
0.6-0.7	6
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC581920
High Similarity	1.0	NPC608468
Remote Similarity	0.6667	NPC112609
Remote Similarity	0.6667	NPC515509
Remote Similarity	0.6667	NPC599831
Remote Similarity	0.6667	NPC612027
Remote Similarity	0.6	NPC534707
Remote Similarity	0.6	NPC541757
Remote Similarity	0.5714	NPC562106
Remote Similarity	0.5714	NPC601867
Remote Similarity	0.5455	NPC65873
Remote Similarity	0.5455	NPC155369
Remote Similarity	0.5455	NPC561991

Drug Structure

External Identifiers

TTD	DAP000573; DAP001496
DrugBank	DB01577
ChEMBL	CHEMBL1201201
IUPHAR/BPS
PharmaGKB	PA450403
KEGG Drug
PubChem CID	10836
ChEBI	6809
CAS Number	537-46-2

Drug Properties

Molecular Weight	149.12
ALogP	-0.2548
MLogP	2.45
XLogP	3.972
HDA	1
HBD	1
Rotatable Bonds	5
TPSA	12.03
RO5 Violation	0