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 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	155
0.1-0.2	1910
0.2-0.3	9573
0.3-0.4	8847
0.4-0.5	4269
0.5-0.6	3605
0.6-0.7	2009
0.7-0.8	396
0.8-0.85	90
0.85-0.9	30
0.9-0.95	6
0.95-1	0

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	0.9385	NPC473225
High Similarity	0.9254	NPC156277
High Similarity	0.9254	NPC151018
High Similarity	0.9254	NPC320549
High Similarity	0.9254	NPC58057
High Similarity	0.9118	NPC232112
High Similarity	0.8986	NPC254340
High Similarity	0.8955	NPC6120
High Similarity	0.8955	NPC196197
High Similarity	0.8955	NPC327728

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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