NPASS drugs

Drug Information

Drug ID:	NPD993
Drug Name:	Tacrine
Molecular Formula:	C13H14N2
Canonical SMILES:	N=c1c2CCCCc2[nH]c2c1cccc2
Standard InCHI:	InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
Standard InCHIKey:	YLJREFDVOIBQDA-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD993

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	503
0.1-0.2	5213
0.2-0.3	12092
0.3-0.4	8683
0.4-0.5	2792
0.5-0.6	1211
0.6-0.7	342
0.7-0.8	48
0.8-0.85	4
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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	0.9223	NPC302790
High Similarity	0.8624	NPC314141
Intermediate Similarity	0.8319	NPC313449
Intermediate Similarity	0.8288	NPC187036
Intermediate Similarity	0.8158	NPC192209
Intermediate Similarity	0.8125	NPC296163
Intermediate Similarity	0.7909	NPC79618
Intermediate Similarity	0.7826	NPC288232
Intermediate Similarity	0.768	NPC22079
Intermediate Similarity	0.7589	NPC434

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP000558
DrugBank	DB00382
ChEMBL	CHEMBL95
IUPHAR/BPS	6687
PharmaGKB	PA451576
KEGG Drug	D08555
PubChem CID	1935
ChEBI	45980
CAS Number	321-64-2

Drug Properties

Molecular Weight	198.12
ALogP	-0.9586
MLogP	2.67
XLogP	3.249
HDA	2
HBD	2
Rotatable Bonds	0
TPSA	35.88
RO5 Violation	0