NPASS drugs

Drug Information

Drug ID:	NPD470
Drug Name:	Lofexidine
Molecular Formula:	C11H12Cl2N2O
Canonical SMILES:	CC(C1=NCCN1)Oc1c(Cl)cccc1Cl
Standard InCHI:	InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)
Standard InCHIKey:	KSMAGQUYOIHWFS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD470

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	207
0.1-0.2	5105
0.2-0.3	8073
0.3-0.4	10802
0.4-0.5	6305
0.5-0.6	379
0.6-0.7	19
0.7-0.8	0
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
Remote Similarity	0.6567	NPC313918
Remote Similarity	0.6552	NPC161768
Remote Similarity	0.646	NPC142803
Remote Similarity	0.6452	NPC247018
Remote Similarity	0.6452	NPC307123
Remote Similarity	0.6452	NPC97870
Remote Similarity	0.6294	NPC95977
Remote Similarity	0.6284	NPC204617
Remote Similarity	0.6269	NPC194699
Remote Similarity	0.6269	NPC219350
Remote Similarity	0.6169	NPC320242
Remote Similarity	0.6169	NPC136112
Remote Similarity	0.6169	NPC141739
Remote Similarity	0.6144	NPC255253
Remote Similarity	0.6142	NPC277306
Remote Similarity	0.6142	NPC469442
Remote Similarity	0.608	NPC25539
Remote Similarity	0.6043	NPC470728
Remote Similarity	0.6038	NPC274732
Remote Similarity	0.5978	NPC49315
Remote Similarity	0.5949	NPC471321
Remote Similarity	0.5949	NPC471306
Remote Similarity	0.5948	NPC205213
Remote Similarity	0.5935	NPC328267
Remote Similarity	0.5909	NPC475998
Remote Similarity	0.5904	NPC51047
Remote Similarity	0.5903	NPC41594
Remote Similarity	0.5897	NPC235370
Remote Similarity	0.5839	NPC26524
Remote Similarity	0.5795	NPC469443
Remote Similarity	0.5783	NPC189724
Remote Similarity	0.5783	NPC212850
Remote Similarity	0.5783	NPC83289
Remote Similarity	0.5778	NPC151030
Remote Similarity	0.5778	NPC269383
Remote Similarity	0.5763	NPC22014
Remote Similarity	0.5758	NPC318591
Remote Similarity	0.5758	NPC231163
Remote Similarity	0.5753	NPC86678
Remote Similarity	0.5741	NPC471953
Remote Similarity	0.5732	NPC237227
Remote Similarity	0.5724	NPC42383
Remote Similarity	0.5714	NPC256369
Remote Similarity	0.5677	NPC263835
Remote Similarity	0.5676	NPC24777
Remote Similarity	0.5669	NPC90577
Remote Similarity	0.5655	NPC204546
Remote Similarity	0.5647	NPC247298
Remote Similarity	0.5647	NPC473874
Remote Similarity	0.5646	NPC186469
Remote Similarity	0.5636	NPC470471
Remote Similarity	0.5625	NPC8058
Remote Similarity	0.5625	NPC233926
Remote Similarity	0.5622	NPC220060
Remote Similarity	0.5617	NPC246991
Remote Similarity	0.5612	NPC322888
Remote Similarity	0.5608	NPC97811
Remote Similarity	0.56	NPC166837

Drug Structure

External Identifiers

TTD	DAP000064
DrugBank	DB04948
ChEMBL	CHEMBL17860
IUPHAR/BPS
PharmaGKB	PA164744510
KEGG Drug
PubChem CID	30668
ChEBI	51368
CAS Number	31036-80-3

Drug Properties

Molecular Weight	258.03
ALogP	0.5511
MLogP	2.12
XLogP	2.502
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	33.62
RO5 Violation	0