NPASS drugs

Drug Information

Drug ID:	NPD1247
Drug Name:
Molecular Formula:	C14H12O5
Canonical SMILES:	COc1c2c(=O)cc(oc2c(c2c1cco2)OC)C
Standard InCHI:	InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
Standard InCHIKey:	HSMPDPBYAYSOBC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1247

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	382
0.1-0.2	1554
0.2-0.3	3567
0.3-0.4	7975
0.4-0.5	4587
0.5-0.6	3076
0.6-0.7	4525
0.7-0.8	4087
0.8-0.85	948
0.85-0.9	160
0.9-0.95	25
0.95-1	4

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	1.0	NPC264293
High Similarity	0.9615	NPC179464
High Similarity	0.9551	NPC234536
High Similarity	0.9551	NPC78612
High Similarity	0.9494	NPC210460
High Similarity	0.9494	NPC67450
High Similarity	0.9494	NPC193881
High Similarity	0.9494	NPC155264
High Similarity	0.949	NPC65846
High Similarity	0.9359	NPC33320

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNAP001603
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3828
ChEBI
CAS Number

Drug Properties

Molecular Weight	260.07
ALogP	-0.3218
MLogP	2.45
XLogP	1.094
HDA	1
HBD	0
Rotatable Bonds	5
TPSA	57.9
RO5 Violation	0