NPASS drugs

Drug Information

Drug ID:	NPD3729
Drug Name:
Molecular Formula:	C19H36O5
Canonical SMILES:	OC(CCCCCC(C(=O)O)(C)C)CCCCCC(C(=O)O)(C)C
Standard InCHI:	"InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)"
Standard InCHIKey:	HYHMLYSLQUKXKP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3729

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	106555
0.1-0.2	94262
0.2-0.3	9911
0.3-0.4	835
0.4-0.5	160
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	0.5588	NPC140604
Remote Similarity	0.5588	NPC325266
Remote Similarity	0.5588	NPC324004
Remote Similarity	0.5588	NPC328497
Remote Similarity	0.5588	NPC293927
Remote Similarity	0.5588	NPC255289
Remote Similarity	0.5588	NPC504878
Remote Similarity	0.5588	NPC527747
Remote Similarity	0.5588	NPC532616
Remote Similarity	0.5588	NPC536580
Remote Similarity	0.5588	NPC545341
Remote Similarity	0.5588	NPC586437
Remote Similarity	0.5588	NPC610603
Remote Similarity	0.5429	NPC534256
Remote Similarity	0.5294	NPC5788
Remote Similarity	0.5278	NPC563156

Drug Structure

NPD3729 OpenBabel08211703112D 27 26 0 0 0 0 0 0 0 0999 V2000 -7.7942 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -6.0000 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 -6.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -7.5000 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 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 -8.5000 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 -7.7942 -8.5000 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 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2942 -7.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2942 -9.3660 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 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 -9.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001723
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10472693
ChEBI
CAS Number

Drug Properties

Molecular Weight	344.26
ALogP	-1.3411
MLogP	3
XLogP	4.03
HDA	5
HBD	3
Rotatable Bonds	21
TPSA	94.83
RO5 Violation	1