NPASS drugs

Drug Information

Drug ID:	NPD1694
Drug Name:
Molecular Formula:	C15H18O3
Canonical SMILES:	C[C@@H]1C(=O)O[C@H]2C1CC[C@@]1(C2=C(C)C(=O)C=C1)C
Standard InCHI:	InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10?,13-,15-/m0/s1
Standard InCHIKey:	XJHDMGJURBVLLE-RNZCDDJGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1694

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	127
0.1-0.2	722
0.2-0.3	2956
0.3-0.4	7084
0.4-0.5	9356
0.5-0.6	5319
0.6-0.7	4141
0.7-0.8	1116
0.8-0.85	51
0.85-0.9	15
0.9-0.95	2
0.95-1	1

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	NPC177932
High Similarity	0.9398	NPC215831
High Similarity	0.9286	NPC73995
High Similarity	0.8953	NPC152467
High Similarity	0.8864	NPC477129
High Similarity	0.8864	NPC477130
High Similarity	0.8795	NPC22611
High Similarity	0.878	NPC475665
High Similarity	0.8778	NPC91695
High Similarity	0.8778	NPC70145

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNAP001598
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10944720
ChEBI
CAS Number

Drug Properties

Molecular Weight	246.13
ALogP	1.2533
MLogP	2.78
XLogP	2.045
HDA	3
HBD	0
Rotatable Bonds	3
TPSA	43.37
RO5 Violation	0