NPASS drugs

Drug Information

Drug ID:	NPD238
Drug Name:
Molecular Formula:	C10H13FN2O4
Canonical SMILES:	OCC1OC(CC1[18F])n1cc(C)c(nc1=O)O
Standard InCHI:	InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/i11-1
Standard InCHIKey:	UXCAQJAQSWSNPQ-KXMUYVCJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD238

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	40
0.1-0.2	2643
0.2-0.3	21257
0.3-0.4	6190
0.4-0.5	686
0.5-0.6	32
0.6-0.7	17
0.7-0.8	14
0.8-0.85	3
0.85-0.9	4
0.9-0.95	4
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9494	NPC71339
High Similarity	0.9494	NPC112842
High Similarity	0.9146	NPC163352
High Similarity	0.9146	NPC210456
High Similarity	0.8929	NPC171116
High Similarity	0.8721	NPC327344
High Similarity	0.8523	NPC318166
High Similarity	0.8523	NPC324516
Intermediate Similarity	0.8434	NPC106780
Intermediate Similarity	0.814	NPC89051

Showing 1 to 10 of 48 entries

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Drug Structure

External Identifiers

TTD	DNCL002601
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	450772
ChEBI
CAS Number

Drug Properties

Molecular Weight	244.09
ALogP	-0.8307
MLogP	1.79
XLogP	-0.255
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	82.36
RO5 Violation	0