NPASS drugs

Drug Information

Drug ID:	NPD9722
Drug Name:	Guanfacine
Molecular Formula:	C9H9Cl2N3O
Canonical SMILES:	OC(=NC(=N)N)Cc1c(Cl)cccc1Cl
Standard InCHI:	InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)
Standard InCHIKey:	INJOMKTZOLKMBF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9722

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	105
0.1-0.2	1735
0.2-0.3	8828
0.3-0.4	13437
0.4-0.5	5658
0.5-0.6	1024
0.6-0.7	99
0.7-0.8	4
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	0.7872	NPC192623
Intermediate Similarity	0.75	NPC471310
Intermediate Similarity	0.7282	NPC172128
Intermediate Similarity	0.7115	NPC258627
Remote Similarity	0.699	NPC198747
Remote Similarity	0.6931	NPC146703
Remote Similarity	0.6923	NPC325441
Remote Similarity	0.6923	NPC12429
Remote Similarity	0.6887	NPC226438
Remote Similarity	0.6857	NPC470877
Remote Similarity	0.6827	NPC471638
Remote Similarity	0.6807	NPC471318
Remote Similarity	0.6792	NPC74936
Remote Similarity	0.6792	NPC471307
Remote Similarity	0.6792	NPC159178
Remote Similarity	0.6792	NPC141139
Remote Similarity	0.6792	NPC316108
Remote Similarity	0.6792	NPC209764
Remote Similarity	0.6792	NPC78041
Remote Similarity	0.6792	NPC121872
Remote Similarity	0.6727	NPC33168
Remote Similarity	0.6701	NPC108218
Remote Similarity	0.6697	NPC303045
Remote Similarity	0.6697	NPC161972
Remote Similarity	0.6697	NPC58674
Remote Similarity	0.6667	NPC265521
Remote Similarity	0.6667	NPC107619
Remote Similarity	0.6636	NPC25565
Remote Similarity	0.6634	NPC309279
Remote Similarity	0.6633	NPC189371
Remote Similarity	0.6606	NPC471309
Remote Similarity	0.6583	NPC91452
Remote Similarity	0.6577	NPC473501
Remote Similarity	0.6577	NPC311242
Remote Similarity	0.6577	NPC475439
Remote Similarity	0.6495	NPC208302
Remote Similarity	0.6486	NPC3371
Remote Similarity	0.6475	NPC244403
Remote Similarity	0.6471	NPC313981
Remote Similarity	0.6466	NPC474559
Remote Similarity	0.6436	NPC224544
Remote Similarity	0.6435	NPC164859
Remote Similarity	0.6422	NPC245259
Remote Similarity	0.641	NPC327481
Remote Similarity	0.6387	NPC216122
Remote Similarity	0.6364	NPC323164
Remote Similarity	0.6348	NPC318154
Remote Similarity	0.6346	NPC14326
Remote Similarity	0.6303	NPC146096
Remote Similarity	0.6293	NPC178681
Remote Similarity	0.626	NPC470550
Remote Similarity	0.626	NPC205652
Remote Similarity	0.625	NPC20142
Remote Similarity	0.625	NPC133050
Remote Similarity	0.625	NPC117180
Remote Similarity	0.625	NPC215351
Remote Similarity	0.6239	NPC88267
Remote Similarity	0.6239	NPC194390
Remote Similarity	0.6239	NPC224610
Remote Similarity	0.6239	NPC324786
Remote Similarity	0.6239	NPC113326
Remote Similarity	0.6204	NPC211237
Remote Similarity	0.6198	NPC319579
Remote Similarity	0.619	NPC103326
Remote Similarity	0.619	NPC329319
Remote Similarity	0.619	NPC99394
Remote Similarity	0.619	NPC87299
Remote Similarity	0.6186	NPC211551
Remote Similarity	0.6176	NPC66655
Remote Similarity	0.6174	NPC12730
Remote Similarity	0.6168	NPC3210
Remote Similarity	0.6154	NPC178902
Remote Similarity	0.6154	NPC471317
Remote Similarity	0.6148	NPC329011
Remote Similarity	0.6134	NPC231705
Remote Similarity	0.6132	NPC285773
Remote Similarity	0.6132	NPC172984
Remote Similarity	0.6124	NPC42644
Remote Similarity	0.6116	NPC258056
Remote Similarity	0.6111	NPC203076
Remote Similarity	0.6098	NPC474584
Remote Similarity	0.6087	NPC290515
Remote Similarity	0.6087	NPC303611
Remote Similarity	0.6087	NPC315921
Remote Similarity	0.6087	NPC108606
Remote Similarity	0.6087	NPC226096
Remote Similarity	0.6087	NPC164514
Remote Similarity	0.6075	NPC304538
Remote Similarity	0.6075	NPC168855
Remote Similarity	0.6068	NPC327226
Remote Similarity	0.6066	NPC474149
Remote Similarity	0.6055	NPC473031
Remote Similarity	0.6047	NPC273830
Remote Similarity	0.6033	NPC153690
Remote Similarity	0.6019	NPC474354
Remote Similarity	0.6017	NPC291426
Remote Similarity	0.6017	NPC202613
Remote Similarity	0.6016	NPC283760
Remote Similarity	0.6	NPC127343
Remote Similarity	0.6	NPC184030
Remote Similarity	0.6	NPC164449
Remote Similarity	0.6	NPC118202
Remote Similarity	0.6	NPC328178
Remote Similarity	0.5969	NPC317564
Remote Similarity	0.5966	NPC147000
Remote Similarity	0.5966	NPC150254
Remote Similarity	0.5966	NPC304761
Remote Similarity	0.5966	NPC226778
Remote Similarity	0.5963	NPC474211
Remote Similarity	0.5963	NPC93843
Remote Similarity	0.5952	NPC197470
Remote Similarity	0.5952	NPC317254
Remote Similarity	0.595	NPC37584
Remote Similarity	0.595	NPC142297
Remote Similarity	0.592	NPC474544
Remote Similarity	0.592	NPC1986
Remote Similarity	0.5913	NPC471320
Remote Similarity	0.5913	NPC471319
Remote Similarity	0.5909	NPC155393
Remote Similarity	0.5909	NPC322387
Remote Similarity	0.5906	NPC82963
Remote Similarity	0.5906	NPC2265
Remote Similarity	0.5905	NPC170484
Remote Similarity	0.5902	NPC77294
Remote Similarity	0.5902	NPC96224
Remote Similarity	0.5902	NPC24101
Remote Similarity	0.5897	NPC125732
Remote Similarity	0.5896	NPC8058
Remote Similarity	0.5888	NPC73637
Remote Similarity	0.5888	NPC283012
Remote Similarity	0.5888	NPC475199
Remote Similarity	0.5888	NPC121478
Remote Similarity	0.5882	NPC68055
Remote Similarity	0.5877	NPC476483
Remote Similarity	0.5877	NPC7067
Remote Similarity	0.5862	NPC122493
Remote Similarity	0.5862	NPC10781
Remote Similarity	0.5862	NPC293628
Remote Similarity	0.5862	NPC324569
Remote Similarity	0.5862	NPC325499
Remote Similarity	0.5859	NPC311737
Remote Similarity	0.5859	NPC38458
Remote Similarity	0.5856	NPC23167
Remote Similarity	0.5856	NPC307235
Remote Similarity	0.5856	NPC262393
Remote Similarity	0.5856	NPC407
Remote Similarity	0.5856	NPC329064
Remote Similarity	0.5851	NPC119076
Remote Similarity	0.5849	NPC121800
Remote Similarity	0.5847	NPC469457
Remote Similarity	0.5847	NPC228400
Remote Similarity	0.5847	NPC214200
Remote Similarity	0.5846	NPC326232
Remote Similarity	0.5842	NPC155429
Remote Similarity	0.5833	NPC477770
Remote Similarity	0.5833	NPC44830
Remote Similarity	0.5827	NPC235421
Remote Similarity	0.5826	NPC108339
Remote Similarity	0.5818	NPC175313
Remote Similarity	0.5814	NPC314992
Remote Similarity	0.5806	NPC323007
Remote Similarity	0.5804	NPC27974
Remote Similarity	0.5804	NPC113460
Remote Similarity	0.5804	NPC25493
Remote Similarity	0.5804	NPC1793
Remote Similarity	0.5804	NPC199567
Remote Similarity	0.5802	NPC324702
Remote Similarity	0.5794	NPC276949
Remote Similarity	0.5794	NPC35850
Remote Similarity	0.5789	NPC322888
Remote Similarity	0.5784	NPC244738
Remote Similarity	0.5781	NPC147957
Remote Similarity	0.5776	NPC317400
Remote Similarity	0.5772	NPC114741
Remote Similarity	0.5772	NPC182549
Remote Similarity	0.5766	NPC246991
Remote Similarity	0.5766	NPC197783
Remote Similarity	0.576	NPC163674
Remote Similarity	0.576	NPC227553
Remote Similarity	0.5758	NPC27581
Remote Similarity	0.5755	NPC267237
Remote Similarity	0.5752	NPC177420
Remote Similarity	0.5752	NPC318325
Remote Similarity	0.5752	NPC274455
Remote Similarity	0.5752	NPC258219
Remote Similarity	0.5752	NPC78154
Remote Similarity	0.5752	NPC70940
Remote Similarity	0.5752	NPC280347
Remote Similarity	0.5752	NPC123273
Remote Similarity	0.5752	NPC86670
Remote Similarity	0.5752	NPC242240
Remote Similarity	0.5748	NPC142599
Remote Similarity	0.5748	NPC33742
Remote Similarity	0.5746	NPC474479
Remote Similarity	0.5743	NPC229235
Remote Similarity	0.5741	NPC323103
Remote Similarity	0.5741	NPC103387
Remote Similarity	0.5738	NPC474973
Remote Similarity	0.5738	NPC130898
Remote Similarity	0.5738	NPC474804

Drug Structure

External Identifiers

TTD	DAP001362; DAP000900
DrugBank	DB01018
ChEMBL	CHEMBL862
IUPHAR/BPS	522
PharmaGKB	PA449825
KEGG Drug
PubChem CID	3519; 71401
ChEBI	5558
CAS Number	29110-47-2

Drug Properties

Molecular Weight	245.01
ALogP	0.8374
MLogP	1.79
XLogP	1.704
HDA	4
HBD	3
Rotatable Bonds	7
TPSA	82.46
RO5 Violation	0