NPASS drugs

Drug Information

Drug ID:	NPD362
Drug Name:	FX-125L
Molecular Formula:	C10H18N2O2
Canonical SMILES:	OC1=NCCC[C@@H]1N=C(C(C)(C)C)O
Standard InCHI:	InChI=1S/C10H18N2O2/c1-10(2,3)9(14)12-7-5-4-6-11-8(7)13/h7H,4-6H2,1-3H3,(H,11,13)(H,12,14)/t7-/m0/s1
Standard InCHIKey:	PKJVMTFIBOCHEH-ZETCQYMHSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD362

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	34
0.1-0.2	17117
0.2-0.3	11531
0.3-0.4	1576
0.4-0.5	465
0.5-0.6	126
0.6-0.7	35
0.7-0.8	3
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
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	0.8723	NPC87359
High Similarity	0.8723	NPC180402
Intermediate Similarity	0.8039	NPC137327
Intermediate Similarity	0.7727	NPC150560
Intermediate Similarity	0.7727	NPC25237
Intermediate Similarity	0.7451	NPC80350
Remote Similarity	0.6667	NPC314510
Remote Similarity	0.6515	NPC196007
Remote Similarity	0.6515	NPC214532
Remote Similarity	0.6515	NPC76297

Showing 1 to 10 of 65 entries

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Drug Structure

External Identifiers

TTD	DIB001284
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	198.14
ALogP	0.4473
MLogP	2.12
XLogP	0.836
HDA	4
HBD	2
Rotatable Bonds	7
TPSA	65.18
RO5 Violation	0