NPASS drugs

Drug Information

Drug ID:	NPD9610
Drug Name:	Hydroxyamphetamine
Molecular Formula:	C9H13NO
Canonical SMILES:	CC(Cc1ccc(cc1)O)N
Standard InCHI:	"InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3"
Standard InCHIKey:	GIKNHHRFLCDOEU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9610

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	140660
0.1-0.2	62250
0.2-0.3	7826
0.3-0.4	803
0.4-0.5	157
0.5-0.6	33
0.6-0.7	3
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	NPC563954
High Similarity	1.0	NPC601848
Remote Similarity	0.6667	NPC197783
Remote Similarity	0.6333	NPC479755
Remote Similarity	0.6129	NPC316483
Remote Similarity	0.5926	NPC258219
Remote Similarity	0.5926	NPC125732
Remote Similarity	0.5926	NPC588377
Remote Similarity	0.5926	NPC608485
Remote Similarity	0.5926	NPC611220
Remote Similarity	0.5769	NPC112609
Remote Similarity	0.5769	NPC515509
Remote Similarity	0.5769	NPC599831
Remote Similarity	0.5769	NPC612027
Remote Similarity	0.5714	NPC59356
Remote Similarity	0.5588	NPC577026
Remote Similarity	0.5556	NPC290638
Remote Similarity	0.5556	NPC517276
Remote Similarity	0.5517	NPC280869
Remote Similarity	0.5517	NPC23167
Remote Similarity	0.5517	NPC502056
Remote Similarity	0.5357	NPC300017
Remote Similarity	0.5357	NPC175313
Remote Similarity	0.5357	NPC602383
Remote Similarity	0.5172	NPC151715
Remote Similarity	0.5172	NPC160953
Remote Similarity	0.5172	NPC125731
Remote Similarity	0.5172	NPC233556
Remote Similarity	0.5172	NPC585544
Remote Similarity	0.5172	NPC589705
Remote Similarity	0.5161	NPC138117
Remote Similarity	0.5161	NPC156751
Remote Similarity	0.5161	NPC325292
Remote Similarity	0.5161	NPC248681
Remote Similarity	0.5161	NPC242240
Remote Similarity	0.5161	NPC564386
Remote Similarity	0.5161	NPC603987
Remote Similarity	0.5161	NPC606967

Drug Structure

External Identifiers

TTD
DrugBank	DB09352
ChEMBL	CHEMBL1546
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI	103855
CAS Number	103-86-6

Drug Properties

Molecular Weight	151.1
ALogP	-1.1469
MLogP	2.23
XLogP	1.564
HDA	1
HBD	2
Rotatable Bonds	5
TPSA	46.25
RO5 Violation	0