NPASS drugs

Drug Information

Drug ID:	NPD343
Drug Name:
Molecular Formula:	C10H16O
Canonical SMILES:	O=C1CC2C(C1(C)CC2)(C)C
Standard InCHI:	InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
Standard InCHIKey:	DSSYKIVIOFKYAU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD343

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	273
0.1-0.2	9547
0.2-0.3	10478
0.3-0.4	6767
0.4-0.5	3068
0.5-0.6	630
0.6-0.7	96
0.7-0.8	18
0.8-0.85	1
0.85-0.9	0
0.9-0.95	6
0.95-1	6

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	1.0	NPC40249
High Similarity	1.0	NPC131981
High Similarity	1.0	NPC173996
High Similarity	0.9556	NPC247786
High Similarity	0.9556	NPC293343
High Similarity	0.9556	NPC258672
High Similarity	0.9333	NPC20017
High Similarity	0.9333	NPC294440
High Similarity	0.9149	NPC274182
High Similarity	0.9111	NPC285814

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

External Identifiers

TTD	DNAP001610
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	2537
ChEBI
CAS Number

Drug Properties

Molecular Weight	152.12
ALogP	0.9693
MLogP	2.45
XLogP	2.127
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	17.07
RO5 Violation	0