NPASS drugs

Drug Information

Drug ID:	NPD304
Drug Name:	Phenformin Hydrochloride
Molecular Formula:	C10H15N5.ClH
Canonical SMILES:	N=C(NC(=N)N)NCCc1ccccc1.Cl
Standard InCHI:	InChI=1S/C10H15N5.ClH/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H6,11,12,13,14,15);1H
Standard InCHIKey:	YSUCWSWKRIOILX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD304

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	342
0.1-0.2	4551
0.2-0.3	11573
0.3-0.4	11201
0.4-0.5	2546
0.5-0.6	518
0.6-0.7	134
0.7-0.8	20
0.8-0.85	4
0.85-0.9	1
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
High Similarity	0.8519	NPC139658
Intermediate Similarity	0.8152	NPC7067
Intermediate Similarity	0.8152	NPC322040
Intermediate Similarity	0.8152	NPC469330
Intermediate Similarity	0.8125	NPC229235
Intermediate Similarity	0.7882	NPC12857
Intermediate Similarity	0.7831	NPC112609
Intermediate Similarity	0.7831	NPC122327
Intermediate Similarity	0.7831	NPC113000
Intermediate Similarity	0.7789	NPC471319
Intermediate Similarity	0.7789	NPC471320
Intermediate Similarity	0.7753	NPC169016
Intermediate Similarity	0.7738	NPC276699
Intermediate Similarity	0.7684	NPC108339
Intermediate Similarity	0.7582	NPC258046
Intermediate Similarity	0.7558	NPC325662
Intermediate Similarity	0.7558	NPC290638
Intermediate Similarity	0.7558	NPC98269
Intermediate Similarity	0.75	NPC244738
Intermediate Similarity	0.747	NPC219246
Intermediate Similarity	0.7326	NPC98976
Intermediate Similarity	0.7253	NPC119677
Intermediate Similarity	0.7241	NPC271642
Intermediate Similarity	0.7174	NPC133162
Intermediate Similarity	0.7011	NPC299134
Remote Similarity	0.697	NPC329430
Remote Similarity	0.6882	NPC104070
Remote Similarity	0.6882	NPC474088
Remote Similarity	0.6848	NPC231986
Remote Similarity	0.6667	NPC314141
Remote Similarity	0.6625	NPC198841
Remote Similarity	0.6604	NPC469974
Remote Similarity	0.6598	NPC471638
Remote Similarity	0.6571	NPC329375
Remote Similarity	0.6571	NPC327226
Remote Similarity	0.6548	NPC50266
Remote Similarity	0.6543	NPC120441
Remote Similarity	0.6543	NPC300345
Remote Similarity	0.6543	NPC65873
Remote Similarity	0.6543	NPC212114
Remote Similarity	0.65	NPC149436
Remote Similarity	0.6495	NPC203076
Remote Similarity	0.6449	NPC147000
Remote Similarity	0.6449	NPC150254
Remote Similarity	0.6449	NPC226778
Remote Similarity	0.6449	NPC304761
Remote Similarity	0.6449	NPC275467
Remote Similarity	0.6429	NPC60408
Remote Similarity	0.6429	NPC473031
Remote Similarity	0.642	NPC269586
Remote Similarity	0.641	NPC326232
Remote Similarity	0.6389	NPC67043
Remote Similarity	0.6373	NPC246757
Remote Similarity	0.6373	NPC291070
Remote Similarity	0.6364	NPC12429
Remote Similarity	0.6356	NPC273830
Remote Similarity	0.6339	NPC275410
Remote Similarity	0.6337	NPC470926
Remote Similarity	0.6337	NPC245259
Remote Similarity	0.6337	NPC226438
Remote Similarity	0.6311	NPC20142
Remote Similarity	0.6311	NPC215351
Remote Similarity	0.631	NPC210849
Remote Similarity	0.631	NPC248705
Remote Similarity	0.631	NPC54368
Remote Similarity	0.631	NPC310758
Remote Similarity	0.631	NPC150196
Remote Similarity	0.631	NPC246588
Remote Similarity	0.631	NPC238023
Remote Similarity	0.631	NPC135924
Remote Similarity	0.63	NPC470877
Remote Similarity	0.6296	NPC277704
Remote Similarity	0.6275	NPC473661
Remote Similarity	0.627	NPC267237
Remote Similarity	0.6265	NPC8235
Remote Similarity	0.6265	NPC114327
Remote Similarity	0.6265	NPC36357
Remote Similarity	0.6263	NPC305602
Remote Similarity	0.6263	NPC17497
Remote Similarity	0.626	NPC311753
Remote Similarity	0.625	NPC14326
Remote Similarity	0.625	NPC25565
Remote Similarity	0.625	NPC317400
Remote Similarity	0.6238	NPC121872
Remote Similarity	0.6238	NPC191444
Remote Similarity	0.6238	NPC141139
Remote Similarity	0.6238	NPC316108
Remote Similarity	0.6238	NPC159178
Remote Similarity	0.6238	NPC74936
Remote Similarity	0.6238	NPC209764
Remote Similarity	0.6238	NPC471307
Remote Similarity	0.6238	NPC78041
Remote Similarity	0.6235	NPC22786
Remote Similarity	0.6235	NPC71009
Remote Similarity	0.6235	NPC66517
Remote Similarity	0.6235	NPC29680
Remote Similarity	0.623	NPC477937
Remote Similarity	0.6222	NPC125144
Remote Similarity	0.6222	NPC121708
Remote Similarity	0.622	NPC314835
Remote Similarity	0.6216	NPC77294
Remote Similarity	0.6216	NPC164802
Remote Similarity	0.6211	NPC475573
Remote Similarity	0.6211	NPC475289
Remote Similarity	0.6211	NPC192623
Remote Similarity	0.6207	NPC125416
Remote Similarity	0.6204	NPC474430
Remote Similarity	0.6204	NPC164859
Remote Similarity	0.62	NPC30445
Remote Similarity	0.619	NPC169110
Remote Similarity	0.619	NPC473501
Remote Similarity	0.619	NPC122493
Remote Similarity	0.619	NPC475439
Remote Similarity	0.619	NPC293628
Remote Similarity	0.619	NPC147062
Remote Similarity	0.619	NPC10781
Remote Similarity	0.619	NPC472258
Remote Similarity	0.6182	NPC327481
Remote Similarity	0.618	NPC200936
Remote Similarity	0.6163	NPC21211
Remote Similarity	0.6163	NPC113670
Remote Similarity	0.6163	NPC88566
Remote Similarity	0.6161	NPC24777
Remote Similarity	0.6154	NPC303045
Remote Similarity	0.6154	NPC161972
Remote Similarity	0.6139	NPC176858
Remote Similarity	0.6132	NPC317642
Remote Similarity	0.6132	NPC108606
Remote Similarity	0.6132	NPC164514
Remote Similarity	0.6132	NPC290515
Remote Similarity	0.6132	NPC303611
Remote Similarity	0.6132	NPC226096
Remote Similarity	0.61	NPC262295
Remote Similarity	0.6098	NPC252794
Remote Similarity	0.6092	NPC291066
Remote Similarity	0.6092	NPC155172
Remote Similarity	0.6092	NPC198023
Remote Similarity	0.6092	NPC32312
Remote Similarity	0.6078	NPC172128
Remote Similarity	0.6077	NPC214988
Remote Similarity	0.6077	NPC48202
Remote Similarity	0.6075	NPC125732
Remote Similarity	0.6071	NPC64270
Remote Similarity	0.6061	NPC3210
Remote Similarity	0.6058	NPC71140
Remote Similarity	0.6058	NPC471309
Remote Similarity	0.6048	NPC145754
Remote Similarity	0.6047	NPC200745
Remote Similarity	0.6042	NPC309279
Remote Similarity	0.604	NPC111233
Remote Similarity	0.6038	NPC324569
Remote Similarity	0.6038	NPC311242
Remote Similarity	0.6036	NPC473498
Remote Similarity	0.6023	NPC178527
Remote Similarity	0.602	NPC134825
Remote Similarity	0.6016	NPC52764
Remote Similarity	0.6	NPC474584
Remote Similarity	0.6	NPC256452
Remote Similarity	0.6	NPC58674
Remote Similarity	0.5985	NPC168861
Remote Similarity	0.5983	NPC101139
Remote Similarity	0.5981	NPC322598
Remote Similarity	0.598	NPC173991
Remote Similarity	0.5977	NPC45756
Remote Similarity	0.597	NPC314114
Remote Similarity	0.5965	NPC319579
Remote Similarity	0.5962	NPC108800
Remote Similarity	0.5957	NPC110264
Remote Similarity	0.5955	NPC52330
Remote Similarity	0.5955	NPC267443
Remote Similarity	0.5955	NPC6107
Remote Similarity	0.5946	NPC143516
Remote Similarity	0.5932	NPC313673
Remote Similarity	0.593	NPC45255
Remote Similarity	0.5929	NPC302790
Remote Similarity	0.5923	NPC237227
Remote Similarity	0.5913	NPC329011
Remote Similarity	0.5909	NPC68055
Remote Similarity	0.5897	NPC113099
Remote Similarity	0.5893	NPC474804
Remote Similarity	0.5893	NPC130898
Remote Similarity	0.5893	NPC474973
Remote Similarity	0.5882	NPC325441
Remote Similarity	0.5872	NPC155847
Remote Similarity	0.5872	NPC289381
Remote Similarity	0.5872	NPC214200
Remote Similarity	0.5872	NPC228400
Remote Similarity	0.5872	NPC474582
Remote Similarity	0.5856	NPC194390
Remote Similarity	0.5856	NPC88267
Remote Similarity	0.5856	NPC224610
Remote Similarity	0.5856	NPC113326
Remote Similarity	0.5847	NPC213
Remote Similarity	0.5847	NPC288232
Remote Similarity	0.5847	NPC10286
Remote Similarity	0.5843	NPC113837
Remote Similarity	0.5843	NPC36440
Remote Similarity	0.5843	NPC289915
Remote Similarity	0.5833	NPC125746
Remote Similarity	0.5833	NPC197045

Drug Structure

NPD304 OpenBabel08201723122D 22 21 0 0 0 0 0 0 0 0999 V2000 2.2321 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 -2.2742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	205.13
ALogP	-0.1605
MLogP	2.01
XLogP	3.683
HDA	5
HBD	5
Rotatable Bonds	7
TPSA	97.78
RO5 Violation	0