NPASS drugs

Drug Information

Drug ID:	NPD1755
Drug Name:	Ketobemidone
Molecular Formula:	C15H21NO2
Canonical SMILES:	CCC(=O)C1(CCN(CC1)C)c1cccc(c1)O
Standard InCHI:	InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3
Standard InCHIKey:	ALFGKMXHOUSVAD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD1755

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	114
0.1-0.2	750
0.2-0.3	2261
0.3-0.4	7297
0.4-0.5	6168
0.5-0.6	9967
0.6-0.7	4025
0.7-0.8	307
0.8-0.85	0
0.85-0.9	1
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	0.8651	NPC305717
Intermediate Similarity	0.7744	NPC8305
Intermediate Similarity	0.7744	NPC268763
Intermediate Similarity	0.7744	NPC66177
Intermediate Similarity	0.773	NPC297322
Intermediate Similarity	0.7704	NPC257390
Intermediate Similarity	0.7686	NPC317592
Intermediate Similarity	0.768	NPC162113
Intermediate Similarity	0.768	NPC62546
Intermediate Similarity	0.766	NPC138438

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Drug Structure

External Identifiers

TTD	DIB002631
DrugBank	DB06738
ChEMBL	CHEMBL47072
IUPHAR/BPS
PharmaGKB
KEGG Drug	D08100
PubChem CID
ChEBI	6125
CAS Number	469-79-4

Drug Properties

Molecular Weight	247.16
ALogP	-0.3579
MLogP	2.78
XLogP	1.798
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	40.54
RO5 Violation	0