NPASS drugs

Drug Information

Drug ID:	NPD3186
Drug Name:	CardioPET
Molecular Formula:	C18H33FO2
Canonical SMILES:	CCCCCCCCC(CCCC[C@@H]1C[C@H]1CC(=O)O)[18F]
Standard InCHI:	"InChI=1S/C18H33FO2/c1-2-3-4-5-6-7-11-17(19)12-9-8-10-15-13-16(15)14-18(20)21/h15-17H,2-14H2,1H3,(H,20,21)/t15-,16+,17?/m1/s1/i19-1"
Standard InCHIKey:	DDTRZLZETKPBPQ-YWWFHXEUSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3186

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	130419
0.1-0.2	76052
0.2-0.3	4741
0.3-0.4	493
0.4-0.5	17
0.5-0.6	16
0.6-0.7	0
0.7-0.8	1
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
Intermediate Similarity	0.7714	NPC566618
Remote Similarity	0.5476	NPC509753
Remote Similarity	0.5476	NPC557278
Remote Similarity	0.5476	NPC564845
Remote Similarity	0.5122	NPC181769
Remote Similarity	0.5122	NPC493850
Remote Similarity	0.5122	NPC497048
Remote Similarity	0.5122	NPC508980
Remote Similarity	0.5122	NPC516024
Remote Similarity	0.5122	NPC540855
Remote Similarity	0.5122	NPC549757
Remote Similarity	0.5122	NPC582975
Remote Similarity	0.5122	NPC584741
Remote Similarity	0.5122	NPC595826
Remote Similarity	0.5111	NPC491503
Remote Similarity	0.5111	NPC518403
Remote Similarity	0.5111	NPC565538

Drug Structure

NPD3186 OpenBabel08211702562D 22 22 0 0 1 0 0 0 0 0999 V2000 3.5981 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 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 1.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8660 -3.5000 0.0000 C 0 0 3 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 1.0000 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 10 1 1 0 0 0 15 16 1 0 0 0 0 16 14 1 6 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 M ISO 1 19 18 M END $$$$

External Identifiers

TTD	DIB016234
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	300.25
ALogP	-2.8986
MLogP	3.11
XLogP	7.335
HDA	2
HBD	1
Rotatable Bonds	17
TPSA	37.3
RO5 Violation	2