NPASS drugs

Drug Information

Drug ID:	NPD1678
Drug Name:
Molecular Formula:	C15H18F3NO5
Canonical SMILES:	COC[C@H]1CN(C(=O)O1)c1ccc(cc1)OCC[C@H](C(F)(F)F)O
Standard InCHI:	"InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1"
Standard InCHIKey:	IALVDLPLCLFBCF-CHWSQXEVSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1678

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	57548
0.1-0.2	146643
0.2-0.3	7532
0.3-0.4	15
0.4-0.5	0
0.5-0.6	1
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	0.5075	NPC68612

Drug Structure

NPD1678 OpenBabel08211701082D 25 26 0 0 1 0 0 0 0 0999 V2000 -1.3080 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6449 1.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -0.0296 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6449 0.8364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 0.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 -1.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 3.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 22 1 0 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 12 9 1 6 0 0 0 12 24 1 0 0 0 0 13 6 1 1 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000095
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60824
ChEBI
CAS Number

Drug Properties

Molecular Weight	349.11
ALogP	-0.0061
MLogP	2.12
XLogP	2.659
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	68.23
RO5 Violation	0