NPASS drugs

Drug Information

Drug ID:	NPD6113
Drug Name:
Molecular Formula:	C24H40O3
Canonical SMILES:	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
Standard InCHI:	InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
Standard InCHIKey:	SMEROWZSTRWXGI-HVATVPOCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6113

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	171
0.1-0.2	1638
0.2-0.3	7019
0.3-0.4	10292
0.4-0.5	3943
0.5-0.6	4026
0.6-0.7	2621
0.7-0.8	982
0.8-0.85	106
0.85-0.9	52
0.9-0.95	32
0.95-1	8

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	NPC167702
High Similarity	1.0	NPC280026
High Similarity	0.9855	NPC212733
High Similarity	0.9714	NPC4209
High Similarity	0.9577	NPC298168
High Similarity	0.9577	NPC143133
High Similarity	0.9577	NPC207010
High Similarity	0.9577	NPC317913
High Similarity	0.9444	NPC80089
High Similarity	0.9444	NPC224802

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Drug Structure

NPD6113 OpenBabel08211708292D 29 32 0 0 1 0 0 0 0 0999 V2000 -2.8088 3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 3.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 3.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 2.9252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6895 -0.9754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6904 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3814 1.9503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5357 0.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8453 0.4877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1752 4.7062 0.0000 C 0 0 0 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 -2.5360 1.4626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5344 -1.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 4.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 5.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 6.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 1 1 1 0 0 0 15 19 1 0 0 0 0 16 23 1 1 0 0 0 17 25 1 1 0 0 0 18 6 1 1 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 6 0 0 0 20 24 1 6 0 0 0 21 23 1 6 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 2 1 6 0 0 0 24 3 1 6 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000497
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9903
ChEBI
CAS Number

Drug Properties

Molecular Weight	376.30
ALogP	0.873
MLogP	3.77
XLogP	8.263
HDA	3
HBD	2
Rotatable Bonds	9
TPSA	57.53
RO5 Violation	1