NPASS drugs

Drug Information

Drug ID:	NPD2796
Drug Name:
Molecular Formula:	C18H16O3
Canonical SMILES:	CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C
Standard InCHI:	"InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3"
Standard InCHIKey:	SFBODOKJTYAUCM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2796

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	138222
0.1-0.2	66137
0.2-0.3	6284
0.3-0.4	836
0.4-0.5	190
0.5-0.6	50
0.6-0.7	8
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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
High Similarity	1.0	NPC479067
High Similarity	1.0	NPC611934
Remote Similarity	0.6923	NPC182428
Remote Similarity	0.6607	NPC136095
Remote Similarity	0.6491	NPC471590
Remote Similarity	0.6333	NPC254741
Remote Similarity	0.6316	NPC181124
Remote Similarity	0.6316	NPC609129
Remote Similarity	0.625	NPC185607
Remote Similarity	0.625	NPC605787
Remote Similarity	0.5781	NPC185401
Remote Similarity	0.5769	NPC201284
Remote Similarity	0.5769	NPC611651
Remote Similarity	0.5738	NPC497055
Remote Similarity	0.5738	NPC602183
Remote Similarity	0.5714	NPC120924
Remote Similarity	0.5645	NPC525604
Remote Similarity	0.5614	NPC512592
Remote Similarity	0.5614	NPC608360
Remote Similarity	0.5593	NPC216314
Remote Similarity	0.5593	NPC552203
Remote Similarity	0.5588	NPC25547
Remote Similarity	0.5588	NPC495133
Remote Similarity	0.5522	NPC68882
Remote Similarity	0.5507	NPC520319
Remote Similarity	0.5507	NPC561230
Remote Similarity	0.5507	NPC571809
Remote Similarity	0.55	NPC186507
Remote Similarity	0.5484	NPC519550
Remote Similarity	0.5441	NPC533729
Remote Similarity	0.5441	NPC592567
Remote Similarity	0.5429	NPC487214
Remote Similarity	0.541	NPC586791
Remote Similarity	0.5333	NPC527531
Remote Similarity	0.5333	NPC603503
Remote Similarity	0.5286	NPC310109
Remote Similarity	0.5286	NPC323243
Remote Similarity	0.5286	NPC496988
Remote Similarity	0.5286	NPC522866
Remote Similarity	0.5278	NPC478528
Remote Similarity	0.5278	NPC211014
Remote Similarity	0.5278	NPC493898
Remote Similarity	0.5278	NPC531386
Remote Similarity	0.5278	NPC551753
Remote Similarity	0.5238	NPC532237
Remote Similarity	0.5211	NPC542929
Remote Similarity	0.5205	NPC523850
Remote Similarity	0.5205	NPC537746
Remote Similarity	0.5205	NPC590770
Remote Similarity	0.5167	NPC103001
Remote Similarity	0.5167	NPC474264
Remote Similarity	0.5139	NPC45165
Remote Similarity	0.5139	NPC225778
Remote Similarity	0.5139	NPC51862
Remote Similarity	0.5139	NPC279790
Remote Similarity	0.5139	NPC198030
Remote Similarity	0.5139	NPC526144
Remote Similarity	0.5139	NPC603801
Remote Similarity	0.5085	NPC195919
Remote Similarity	0.5068	NPC512808

Drug Structure

NPD2796 OpenBabel08211702552D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001476
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3747
ChEBI
CAS Number

Drug Properties

Molecular Weight	280.11
ALogP	-0.7686
MLogP	3.11
XLogP	5.895
HDA	1
HBD	0
Rotatable Bonds	5
TPSA	35.53
RO5 Violation	1