NPASS drugs

Drug Information

Drug ID:	NPD2685
Drug Name:
Molecular Formula:	C17H28O3
Canonical SMILES:	COC(=O)/C=C(/CC/C=C(/CC[C@H]1O[C@@]1(C)CC)C)C
Standard InCHI:	InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1
Standard InCHIKey:	CPVQJXZBSGXTGJ-TZDLBHCHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2685

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	96
0.1-0.2	786
0.2-0.3	4396
0.3-0.4	12660
0.4-0.5	6453
0.5-0.6	4703
0.6-0.7	1501
0.7-0.8	279
0.8-0.85	9
0.85-0.9	5
0.9-0.95	0
0.95-1	2

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	0.9667	NPC217940
High Similarity	0.9524	NPC276290
High Similarity	0.8788	NPC269841
High Similarity	0.8769	NPC472266
High Similarity	0.8548	NPC143810
High Similarity	0.8548	NPC83838
High Similarity	0.8529	NPC477084
Intermediate Similarity	0.8413	NPC127824
Intermediate Similarity	0.8382	NPC469660
Intermediate Similarity	0.8235	NPC232812

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB000506
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5459796
ChEBI
CAS Number

Drug Properties

Molecular Weight	280.20
ALogP	1.5387
MLogP	3
XLogP	3.79
HDA	3
HBD	0
Rotatable Bonds	14
TPSA	38.83
RO5 Violation	0