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 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	216
0.1-0.2	2584
0.2-0.3	7928
0.3-0.4	10825
0.4-0.5	4973
0.5-0.6	3378
0.6-0.7	841
0.7-0.8	129
0.8-0.85	6
0.85-0.9	3
0.9-0.95	3
0.95-1	4

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC200167
High Similarity	1.0	NPC53868
High Similarity	1.0	NPC209666
High Similarity	1.0	NPC31046
High Similarity	0.9275	NPC5209
High Similarity	0.9275	NPC51956
High Similarity	0.9275	NPC29005
High Similarity	0.859	NPC67158
High Similarity	0.859	NPC128816
High Similarity	0.859	NPC30102

Showing 1 to 10 of 200 entries

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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