NPASS drugs

Drug Information

Drug ID:	NPD2687
Drug Name:
Molecular Formula:	C17H28O5
Canonical SMILES:	CCO[C@H]1O[C@@H]2OC3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
Standard InCHI:	"InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16?,17-/m1/s1"
Standard InCHIKey:	NLYNIRQVMRLPIQ-BVCZABNKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2687

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	113935
0.1-0.2	97650
0.2-0.3	96
0.3-0.4	5
0.4-0.5	0
0.5-0.6	16
0.6-0.7	27
0.7-0.8	0
0.8-0.85	11
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	0.8261	NPC2729
Intermediate Similarity	0.8261	NPC95791
Intermediate Similarity	0.8261	NPC5209
Intermediate Similarity	0.8261	NPC48300
Intermediate Similarity	0.8261	NPC51956
Intermediate Similarity	0.8261	NPC170411
Intermediate Similarity	0.8261	NPC29005
Intermediate Similarity	0.8261	NPC116135
Intermediate Similarity	0.8261	NPC8939
Intermediate Similarity	0.8261	NPC75027
Intermediate Similarity	0.8261	NPC611235
Remote Similarity	0.6897	NPC484862
Remote Similarity	0.6897	NPC605234
Remote Similarity	0.661	NPC30102
Remote Similarity	0.661	NPC234995
Remote Similarity	0.661	NPC128816
Remote Similarity	0.661	NPC67158
Remote Similarity	0.661	NPC8253
Remote Similarity	0.661	NPC80227
Remote Similarity	0.661	NPC119928
Remote Similarity	0.661	NPC136431
Remote Similarity	0.661	NPC97999
Remote Similarity	0.661	NPC169150
Remote Similarity	0.661	NPC608445
Remote Similarity	0.6154	NPC262589
Remote Similarity	0.6154	NPC136409
Remote Similarity	0.6154	NPC285480
Remote Similarity	0.6154	NPC30443
Remote Similarity	0.6154	NPC260977
Remote Similarity	0.6154	NPC45256
Remote Similarity	0.6154	NPC288326
Remote Similarity	0.6154	NPC186787
Remote Similarity	0.6154	NPC137937
Remote Similarity	0.6154	NPC37889
Remote Similarity	0.6154	NPC98003
Remote Similarity	0.6154	NPC607783
Remote Similarity	0.6154	NPC608055
Remote Similarity	0.6154	NPC612072
Remote Similarity	0.5849	NPC31046
Remote Similarity	0.5849	NPC209666
Remote Similarity	0.5849	NPC157526
Remote Similarity	0.5849	NPC53868
Remote Similarity	0.5849	NPC182939
Remote Similarity	0.5849	NPC486251
Remote Similarity	0.5849	NPC151942
Remote Similarity	0.5849	NPC156283
Remote Similarity	0.5849	NPC486262
Remote Similarity	0.5849	NPC200167
Remote Similarity	0.5849	NPC222820
Remote Similarity	0.5849	NPC80142
Remote Similarity	0.5849	NPC605858
Remote Similarity	0.5263	NPC201202
Remote Similarity	0.5263	NPC148872
Remote Similarity	0.5263	NPC326950

Drug Structure

NPD2687 OpenBabel08211702172D 22 25 0 0 1 0 0 0 0 0999 V2000 -4.1570 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 1.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 -0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 0.5656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4113 -0.7613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2787 -0.0367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7256 -0.2937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4734 -1.5889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9325 -1.6151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9325 -1.6151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9325 -0.5384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4756 -1.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -2.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -0.5384 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 1 5 1 0 0 0 0 4 16 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 10 2 1 1 0 0 0 10 12 1 0 0 0 0 11 3 1 6 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 6 0 0 0 13 17 1 6 0 0 0 14 18 1 6 0 0 0 14 19 1 0 0 0 0 15 17 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 1 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001376
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	72416
ChEBI
CAS Number

Drug Properties

Molecular Weight	312.19
ALogP	0.9076
MLogP	2.78
XLogP	3.757
HDA	5
HBD	0
Rotatable Bonds	6
TPSA	46.15
RO5 Violation	0