NPASS drugs

Drug Information

Drug ID:	NPD1810
Drug Name:
Molecular Formula:	C15H24O5
Canonical SMILES:	O[C@H]1O[C@@H]2OC3(C)CC[C@@H]4[C@]2(C([C@H]1C)CC[C@H]4C)OO3
Standard InCHI:	"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11?,12+,13-,14?,15-/m1/s1"
Standard InCHIKey:	BJDCWCLMFKKGEE-KWWHLYHASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1810

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	111780
0.1-0.2	99720
0.2-0.3	179
0.3-0.4	6
0.4-0.5	13
0.5-0.6	4
0.6-0.7	25
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	13

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	NPC31046
High Similarity	1.0	NPC209666
High Similarity	1.0	NPC157526
High Similarity	1.0	NPC53868
High Similarity	1.0	NPC182939
High Similarity	1.0	NPC486251
High Similarity	1.0	NPC151942
High Similarity	1.0	NPC156283
High Similarity	1.0	NPC486262
High Similarity	1.0	NPC200167
High Similarity	1.0	NPC222820
High Similarity	1.0	NPC80142
High Similarity	1.0	NPC605858
Remote Similarity	0.6078	NPC2729
Remote Similarity	0.6078	NPC262589
Remote Similarity	0.6078	NPC136409
Remote Similarity	0.6078	NPC95791
Remote Similarity	0.6078	NPC5209
Remote Similarity	0.6078	NPC48300
Remote Similarity	0.6078	NPC285480
Remote Similarity	0.6078	NPC30443
Remote Similarity	0.6078	NPC260977
Remote Similarity	0.6078	NPC45256
Remote Similarity	0.6078	NPC288326
Remote Similarity	0.6078	NPC51956
Remote Similarity	0.6078	NPC186787
Remote Similarity	0.6078	NPC137937
Remote Similarity	0.6078	NPC170411
Remote Similarity	0.6078	NPC29005
Remote Similarity	0.6078	NPC37889
Remote Similarity	0.6078	NPC116135
Remote Similarity	0.6078	NPC98003
Remote Similarity	0.6078	NPC8939
Remote Similarity	0.6078	NPC75027
Remote Similarity	0.6078	NPC607783
Remote Similarity	0.6078	NPC608055
Remote Similarity	0.6078	NPC611235
Remote Similarity	0.6078	NPC612072
Remote Similarity	0.5192	NPC277076
Remote Similarity	0.5179	NPC201202
Remote Similarity	0.5179	NPC148872
Remote Similarity	0.5179	NPC326950

Drug Structure

NPD1810 OpenBabel08211701082D 21 24 0 0 1 0 0 0 0 0999 V2000 -2.0352 2.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 2.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 2.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 1.5537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4004 0.7578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2094 1.4476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7177 0.2924 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4621 1.5817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9282 1.6078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9282 1.6078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9282 0.5359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4599 1.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 2.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 0.5359 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 -4.2979 1.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 8 1 1 1 0 0 0 8 10 1 0 0 0 0 9 2 1 1 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 6 0 0 0 11 15 1 0 0 0 0 12 16 1 1 0 0 0 12 17 1 0 0 0 0 13 15 1 6 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 1 0 0 0 16 21 1 0 0 0 0 19 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001471
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	107770
ChEBI
CAS Number

Drug Properties

Molecular Weight	284.16
ALogP	0.2487
MLogP	2.56
XLogP	2.815
HDA	5
HBD	1
Rotatable Bonds	4
TPSA	57.15
RO5 Violation	0