NPASS drugs

Drug Information

Drug ID:	NPD529
Drug Name:	Cytisine
Molecular Formula:	C11H14N2O
Canonical SMILES:	O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
Standard InCHI:	InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1
Standard InCHIKey:	ANJTVLIZGCUXLD-DTWKUNHWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD529

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	60
0.1-0.2	4383
0.2-0.3	20961
0.3-0.4	4854
0.4-0.5	537
0.5-0.6	58
0.6-0.7	19
0.7-0.8	4
0.8-0.85	6
0.85-0.9	2
0.9-0.95	3
0.95-1	3

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	NPC132858
High Similarity	1.0	NPC267203
High Similarity	1.0	NPC77890
High Similarity	0.9189	NPC63284
High Similarity	0.9067	NPC320667
High Similarity	0.9067	NPC214125
High Similarity	0.8947	NPC244256
High Similarity	0.8947	NPC86452
Intermediate Similarity	0.8193	NPC143344
Intermediate Similarity	0.8193	NPC234822

Showing 1 to 10 of 45 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB09028
ChEMBL	CHEMBL497939
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07770
PubChem CID
ChEBI	4055
CAS Number	485-35-8

Drug Properties

Molecular Weight	190.11
ALogP	-1.1881
MLogP	2.34
XLogP	-0.251
HDA	3
HBD	1
Rotatable Bonds	0
TPSA	32.34
RO5 Violation	0