NPASS drugs

Drug Information

Drug ID:	NPD1548
Drug Name:	Idronoxil
Molecular Formula:	C15H12O3
Canonical SMILES:	Oc1ccc(cc1)C1=Cc2c(OC1)cc(cc2)O
Standard InCHI:	InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2
Standard InCHIKey:	ZZUBHVMHNVYXRR-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1548

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	247
0.1-0.2	1288
0.2-0.3	3420
0.3-0.4	9622
0.4-0.5	3082
0.5-0.6	3174
0.6-0.7	5150
0.7-0.8	4166
0.8-0.85	560
0.85-0.9	139
0.9-0.95	37
0.95-1	5

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	NPC74821
High Similarity	0.991	NPC295259
High Similarity	0.9646	NPC258979
High Similarity	0.9646	NPC8283
High Similarity	0.9646	NPC93398
High Similarity	0.9478	NPC54972
High Similarity	0.9478	NPC193364
High Similarity	0.9397	NPC100099
High Similarity	0.9397	NPC36016
High Similarity	0.9316	NPC76465

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

External Identifiers

TTD	DCL000196
DrugBank	DB04915
ChEMBL	CHEMBL1957038
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	219100
ChEBI
CAS Number	81267-65-4

Drug Properties

Molecular Weight	240.08
ALogP	-0.7909
MLogP	2.78
XLogP	2.635
HDA	0
HBD	2
Rotatable Bonds	3
TPSA	49.69
RO5 Violation	0