NPASS drugs

Drug Information

Drug ID:	NPD9690
Drug Name:	Diiodohydroxyquinoline
Molecular Formula:	C9H5I2NO
Canonical SMILES:	Ic1cc(I)c2c(c1O)nccc2
Standard InCHI:	InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
Standard InCHIKey:	UXZFQZANDVDGMM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD9690

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	460
0.1-0.2	4388
0.2-0.3	8482
0.3-0.4	10096
0.4-0.5	4733
0.5-0.6	1600
0.6-0.7	928
0.7-0.8	191
0.8-0.85	9
0.85-0.9	0
0.9-0.95	1
0.95-1	2

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	0.9682	NPC473764
High Similarity	0.9682	NPC314940
High Similarity	0.9255	NPC252590
Intermediate Similarity	0.8492	NPC192315
Intermediate Similarity	0.8444	NPC476167
Intermediate Similarity	0.8172	NPC477113
Intermediate Similarity	0.8161	NPC478032
Intermediate Similarity	0.815	NPC184964
Intermediate Similarity	0.8085	NPC477111
Intermediate Similarity	0.8063	NPC60553

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Drug Structure

External Identifiers

TTD	DIB010386
DrugBank	DB09115
ChEMBL	CHEMBL86754
IUPHAR/BPS
PharmaGKB
KEGG Drug	D00581
PubChem CID
ChEBI	5950
CAS Number	83-73-8

Drug Properties

Molecular Weight	396.85
ALogP	2.3799
MLogP	2.01
XLogP	3.122
HDA	1
HBD	1
Rotatable Bonds	3
TPSA	33.12
RO5 Violation	0