NPASS drugs

Drug Information

Drug ID:	NPD2664
Drug Name:
Molecular Formula:	C17H26O4
Canonical SMILES:	CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O
Standard InCHI:	"InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3"
Standard InCHIKey:	IRSFLDGTOHBADP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2664

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	88779
0.1-0.2	113907
0.2-0.3	8809
0.3-0.4	182
0.4-0.5	28
0.5-0.6	17
0.6-0.7	2
0.7-0.8	1
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	5

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	NPC7029
High Similarity	1.0	NPC143168
High Similarity	1.0	NPC589599
High Similarity	1.0	NPC602807
High Similarity	1.0	NPC607010
High Similarity	0.871	NPC320421
High Similarity	0.8571	NPC505518
Intermediate Similarity	0.8286	NPC539782
Intermediate Similarity	0.8286	NPC555305
Intermediate Similarity	0.8286	NPC563014
Intermediate Similarity	0.7895	NPC569539
Remote Similarity	0.6875	NPC137396
Remote Similarity	0.6829	NPC596620
Remote Similarity	0.5833	NPC492907
Remote Similarity	0.5833	NPC501725
Remote Similarity	0.5833	NPC555484
Remote Similarity	0.5833	NPC577482
Remote Similarity	0.55	NPC53109
Remote Similarity	0.5476	NPC63735
Remote Similarity	0.5476	NPC583649
Remote Similarity	0.5385	NPC527937
Remote Similarity	0.5294	NPC560642
Remote Similarity	0.525	NPC477830
Remote Similarity	0.525	NPC485061
Remote Similarity	0.5238	NPC243272
Remote Similarity	0.5238	NPC146376
Remote Similarity	0.5238	NPC125578
Remote Similarity	0.5238	NPC575742
Remote Similarity	0.5122	NPC495882
Remote Similarity	0.5122	NPC517237

Drug Structure

NPD2664 OpenBabel08211702172D 23 23 0 0 0 0 0 0 0 0999 V2000 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -1.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004516
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3218
ChEBI
CAS Number

Drug Properties

Molecular Weight	294.18
ALogP	-3.4988
MLogP	2.89
XLogP	6.234
HDA	4
HBD	2
Rotatable Bonds	13
TPSA	74.6
RO5 Violation	1