NPASS drugs

Drug Information

Drug ID:	NPD1398
Drug Name:	Apc-100
Molecular Formula:	C14H20O2
Canonical SMILES:	Cc1c2OC(C)(C)CCc2c(c(c1C)O)C
Standard InCHI:	InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3
Standard InCHIKey:	SEBPXHSZHLFWRL-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1398

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	230
0.1-0.2	1352
0.2-0.3	3035
0.3-0.4	9596
0.4-0.5	4131
0.5-0.6	6219
0.6-0.7	5597
0.7-0.8	676
0.8-0.85	33
0.85-0.9	14
0.9-0.95	3
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	0.9722	NPC236070
High Similarity	0.9722	NPC242580
High Similarity	0.9722	NPC126759
High Similarity	0.9545	NPC139047
High Similarity	0.9292	NPC45663
High Similarity	0.9211	NPC168707
High Similarity	0.9211	NPC48623
High Similarity	0.8974	NPC61685
High Similarity	0.8898	NPC320847
High Similarity	0.885	NPC69539

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Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	220.15
ALogP	2.2237
MLogP	2.78
XLogP	2.797
HDA	0
HBD	1
Rotatable Bonds	6
TPSA	29.46
RO5 Violation	0