NPASS drugs

Drug Information

Drug ID:	NPD9513
Drug Name:	CXR-1002
Molecular Formula:	C8HF15O2
Canonical SMILES:	OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Standard InCHI:	InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
Standard InCHIKey:	SNGREZUHAYWORS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9513

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	1250
0.1-0.2	14791
0.2-0.3	10480
0.3-0.4	3813
0.4-0.5	403
0.5-0.6	85
0.6-0.7	52
0.7-0.8	15
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC326532
Intermediate Similarity	0.75	NPC268826
Intermediate Similarity	0.7317	NPC301585
Intermediate Similarity	0.7317	NPC214610
Intermediate Similarity	0.7317	NPC261080
Intermediate Similarity	0.7317	NPC183424
Intermediate Similarity	0.7317	NPC14227
Intermediate Similarity	0.7317	NPC118968
Intermediate Similarity	0.7317	NPC294085
Intermediate Similarity	0.7317	NPC201844
Intermediate Similarity	0.7317	NPC301696
Intermediate Similarity	0.7317	NPC113928
Intermediate Similarity	0.7317	NPC279026
Intermediate Similarity	0.7317	NPC154186
Intermediate Similarity	0.7	NPC155263
Intermediate Similarity	0.7	NPC134782
Remote Similarity	0.6977	NPC307783
Remote Similarity	0.6977	NPC196924
Remote Similarity	0.6977	NPC216630
Remote Similarity	0.6977	NPC209970
Remote Similarity	0.6977	NPC171736
Remote Similarity	0.6977	NPC149184
Remote Similarity	0.6857	NPC259649
Remote Similarity	0.6818	NPC67462
Remote Similarity	0.675	NPC156630
Remote Similarity	0.6667	NPC19305
Remote Similarity	0.6667	NPC255837
Remote Similarity	0.6667	NPC74845
Remote Similarity	0.6522	NPC8219
Remote Similarity	0.6522	NPC55023
Remote Similarity	0.6383	NPC166287
Remote Similarity	0.6383	NPC12438
Remote Similarity	0.6383	NPC30195
Remote Similarity	0.6383	NPC314679
Remote Similarity	0.6279	NPC305660
Remote Similarity	0.6279	NPC201622
Remote Similarity	0.6279	NPC22903
Remote Similarity	0.6279	NPC54980
Remote Similarity	0.625	NPC328497
Remote Similarity	0.625	NPC324004
Remote Similarity	0.625	NPC18224
Remote Similarity	0.625	NPC21844
Remote Similarity	0.625	NPC328710
Remote Similarity	0.625	NPC175342
Remote Similarity	0.6222	NPC163746
Remote Similarity	0.6222	NPC103286
Remote Similarity	0.6136	NPC223249
Remote Similarity	0.6136	NPC31551
Remote Similarity	0.6136	NPC219536
Remote Similarity	0.6122	NPC131770
Remote Similarity	0.6122	NPC200618
Remote Similarity	0.6122	NPC106872
Remote Similarity	0.6122	NPC180534
Remote Similarity	0.6122	NPC477878
Remote Similarity	0.6122	NPC324793
Remote Similarity	0.6087	NPC71317
Remote Similarity	0.6087	NPC129972
Remote Similarity	0.6087	NPC289686
Remote Similarity	0.6087	NPC301528
Remote Similarity	0.6	NPC250028
Remote Similarity	0.6	NPC12156
Remote Similarity	0.6	NPC165533
Remote Similarity	0.6	NPC304162
Remote Similarity	0.6	NPC256163
Remote Similarity	0.6	NPC149299
Remote Similarity	0.6	NPC161097
Remote Similarity	0.6	NPC40597
Remote Similarity	0.6	NPC28598
Remote Similarity	0.5952	NPC317203
Remote Similarity	0.5909	NPC73245
Remote Similarity	0.5882	NPC50457
Remote Similarity	0.5882	NPC90904
Remote Similarity	0.587	NPC248763
Remote Similarity	0.587	NPC53541
Remote Similarity	0.587	NPC325452
Remote Similarity	0.5778	NPC80234
Remote Similarity	0.5769	NPC470410
Remote Similarity	0.5769	NPC470412
Remote Similarity	0.5769	NPC100096
Remote Similarity	0.5745	NPC203531
Remote Similarity	0.5745	NPC236579
Remote Similarity	0.5686	NPC476469
Remote Similarity	0.5686	NPC26253
Remote Similarity	0.5682	NPC252843
Remote Similarity	0.5682	NPC109026
Remote Similarity	0.566	NPC281245
Remote Similarity	0.566	NPC18357
Remote Similarity	0.5625	NPC317128
Remote Similarity	0.5625	NPC76051

Drug Structure

NPD9513 OpenBabel08211713352D 26 25 0 0 0 0 0 0 0 0999 V2000 -0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -3.0981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -2.0981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -1.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -3.9641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 -3.9641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -4.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -2.0981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -3.0981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 -1.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 O 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 2 1 0 0 0 0 1 24 2 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014242
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	413.97
ALogP	3.8079
MLogP	0.47
XLogP	5.905
HDA	2
HBD	1
Rotatable Bonds	23
TPSA	37.3
RO5 Violation	1