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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	121416
0.1-0.2	83810
0.2-0.3	6366
0.3-0.4	129
0.4-0.5	3
0.5-0.6	16
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5957	NPC320847
Remote Similarity	0.5833	NPC126759
Remote Similarity	0.5833	NPC242580
Remote Similarity	0.5833	NPC236070
Remote Similarity	0.5833	NPC17425
Remote Similarity	0.5833	NPC602820
Remote Similarity	0.5833	NPC608398
Remote Similarity	0.549	NPC139047
Remote Similarity	0.549	NPC547258
Remote Similarity	0.5385	NPC51124
Remote Similarity	0.5385	NPC489686
Remote Similarity	0.5385	NPC324314
Remote Similarity	0.5217	NPC478668
Remote Similarity	0.5217	NPC609474
Remote Similarity	0.5185	NPC491279
Remote Similarity	0.5091	NPC495131

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
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