NPASS drugs

Drug Information

Drug ID:	NPD9528
Drug Name:	Apraclonidine
Molecular Formula:	C9H10Cl2N4
Canonical SMILES:	Nc1cc(Cl)c(c(c1)Cl)NC1=NCCN1
Standard InCHI:	InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)
Standard InCHIKey:	IEJXVRYNEISIKR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9528

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	1986
0.1-0.2	12862
0.2-0.3	11442
0.3-0.4	3385
0.4-0.5	1090
0.5-0.6	114
0.6-0.7	10
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7903	NPC125416
Remote Similarity	0.6942	NPC317642
Remote Similarity	0.6613	NPC316435
Remote Similarity	0.6587	NPC474430
Remote Similarity	0.6555	NPC240134
Remote Similarity	0.6466	NPC134825
Remote Similarity	0.6408	NPC469949
Remote Similarity	0.625	NPC321053
Remote Similarity	0.6107	NPC313362
Remote Similarity	0.6103	NPC314141
Remote Similarity	0.6083	NPC229477
Remote Similarity	0.5913	NPC301874
Remote Similarity	0.5899	NPC288232
Remote Similarity	0.5746	NPC313810
Remote Similarity	0.5743	NPC145754
Remote Similarity	0.5735	NPC164802
Remote Similarity	0.5714	NPC216159
Remote Similarity	0.5703	NPC7067
Remote Similarity	0.5682	NPC326792
Remote Similarity	0.5676	NPC252794
Remote Similarity	0.5662	NPC20322
Remote Similarity	0.5643	NPC296163
Remote Similarity	0.5625	NPC204141

Drug Structure

External Identifiers

TTD	DAP000236
DrugBank	DB00964
ChEMBL	CHEMBL647
IUPHAR/BPS	7117
PharmaGKB	PA164748866
KEGG Drug
PubChem CID	2216
ChEBI	2788
CAS Number	66711-21-5

Drug Properties

Molecular Weight	244.03
ALogP	0.0682
MLogP	1.79
XLogP	1.366
HDA	4
HBD	3
Rotatable Bonds	5
TPSA	62.44
RO5 Violation	0