NPASS drugs

Drug Information

Drug ID:	NPD5361
Drug Name:
Molecular Formula:	C22H36O2
Canonical SMILES:	CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@](C2)(C)O
Standard InCHI:	"InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16+,17-,18+,19+,20-,21+,22-/m1/s1"
Standard InCHIKey:	PGTVWKLGGCQMBR-HNABIGDDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5361

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	90603
0.1-0.2	108210
0.2-0.3	12189
0.3-0.4	633
0.4-0.5	85
0.5-0.6	10
0.6-0.7	10
0.7-0.8	0
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
Remote Similarity	0.6304	NPC320549
Remote Similarity	0.6304	NPC156277
Remote Similarity	0.6304	NPC326136
Remote Similarity	0.6304	NPC58057
Remote Similarity	0.6304	NPC151018
Remote Similarity	0.6304	NPC608270
Remote Similarity	0.6304	NPC609574
Remote Similarity	0.6304	NPC611848
Remote Similarity	0.6	NPC143597
Remote Similarity	0.6	NPC151464
Remote Similarity	0.587	NPC561272
Remote Similarity	0.5745	NPC110615
Remote Similarity	0.5625	NPC56044
Remote Similarity	0.5625	NPC532962
Remote Similarity	0.54	NPC319629
Remote Similarity	0.54	NPC546223
Remote Similarity	0.5294	NPC254340
Remote Similarity	0.5294	NPC602630
Remote Similarity	0.5192	NPC75909
Remote Similarity	0.5098	NPC507647

Drug Structure

NPD5361 OpenBabel08211706322D 25 28 0 0 1 0 0 0 0 0999 V2000 -2.7952 3.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 -1.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 -1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 2.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6822 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3649 1.9408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5234 0.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8412 0.4853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6813 -0.9707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5237 1.4554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 3.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 0.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 23 2 0 0 0 0 15 21 1 1 0 0 0 16 6 1 1 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 6 0 0 0 18 22 1 6 0 0 0 19 21 1 6 0 0 0 20 2 1 6 0 0 0 20 24 1 0 0 0 0 21 3 1 6 0 0 0 22 4 1 6 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000811
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11537287
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.27
ALogP	0.8801
MLogP	3.66
XLogP	6.515
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	37.3
RO5 Violation	1