NPASS drugs

Drug Information

Drug ID:	NPD1695
Drug Name:
Molecular Formula:	C15H18O3
Canonical SMILES:	CC1=CC[C@]23[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]3(O2)C
Standard InCHI:	InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11-,12-,14-,15+/m0/s1
Standard InCHIKey:	UVJYAKBJSGRTHA-ZCRGAIPPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1695

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	145
0.1-0.2	927
0.2-0.3	3878
0.3-0.4	9717
0.4-0.5	7661
0.5-0.6	5723
0.6-0.7	2204
0.7-0.8	535
0.8-0.85	73
0.85-0.9	17
0.9-0.95	9
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	NPC4986
High Similarity	0.9186	NPC91248
High Similarity	0.9186	NPC224652
High Similarity	0.9101	NPC323008
High Similarity	0.9101	NPC470010
High Similarity	0.9101	NPC262133
High Similarity	0.9101	NPC198853
High Similarity	0.9101	NPC470013
High Similarity	0.9091	NPC131209
High Similarity	0.9091	NPC133698

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNAP001386
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	636760
ChEBI
CAS Number

Drug Properties

Molecular Weight	246.13
ALogP	1.2334
MLogP	2.78
XLogP	1.47
HDA	3
HBD	0
Rotatable Bonds	2
TPSA	38.83
RO5 Violation	0