NPASS drugs

Drug Information

Drug ID:	NPD287
Drug Name:	(1S)-(-)-Verbenone
Molecular Formula:	C10H14O
Canonical SMILES:	CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C
Standard InCHI:	InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1
Standard InCHIKey:	DCSCXTJOXBUFGB-JGVFFNPUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD287

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	125
0.1-0.2	1916
0.2-0.3	11112
0.3-0.4	8752
0.4-0.5	5469
0.5-0.6	2748
0.6-0.7	601
0.7-0.8	133
0.8-0.85	24
0.85-0.9	6
0.9-0.95	2
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	1.0	NPC308108
High Similarity	1.0	NPC170799
High Similarity	0.9153	NPC475124
High Similarity	0.9153	NPC6697
High Similarity	0.8727	NPC268564
High Similarity	0.8704	NPC64866
High Similarity	0.8644	NPC127582
High Similarity	0.8621	NPC311852
High Similarity	0.8525	NPC285371
High Similarity	0.85	NPC213152

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	150.10
ALogP	1.2447
MLogP	2.45
XLogP	1.87
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	17.07
RO5 Violation	0