NPASS drugs

Drug Information

Drug ID:	NPD274
Drug Name:	Carbidopa
Molecular Formula:	C10H14N2O4.H2O
Canonical SMILES:	NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C.O
Standard InCHI:	InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1
Standard InCHIKey:	QTAOMKOIBXZKND-PPHPATTJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD274

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	130
0.1-0.2	849
0.2-0.3	3167
0.3-0.4	9841
0.4-0.5	4166
0.5-0.6	10212
0.6-0.7	2398
0.7-0.8	115
0.8-0.85	7
0.85-0.9	4
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9444	NPC321561
High Similarity	0.8923	NPC16031
High Similarity	0.8923	NPC161593
High Similarity	0.8923	NPC145888
High Similarity	0.8797	NPC88667
Intermediate Similarity	0.8298	NPC66518
Intermediate Similarity	0.8095	NPC222084
Intermediate Similarity	0.8071	NPC6913
Intermediate Similarity	0.8047	NPC148969
Intermediate Similarity	0.8	NPC281686
Intermediate Similarity	0.8	NPC188867
Intermediate Similarity	0.8	NPC106551
Intermediate Similarity	0.7829	NPC146422
Intermediate Similarity	0.782	NPC239697
Intermediate Similarity	0.7786	NPC4665
Intermediate Similarity	0.7778	NPC27581
Intermediate Similarity	0.7687	NPC319950
Intermediate Similarity	0.7612	NPC142638
Intermediate Similarity	0.7612	NPC317784
Intermediate Similarity	0.7612	NPC63126
Intermediate Similarity	0.7612	NPC85276
Intermediate Similarity	0.7574	NPC326079
Intermediate Similarity	0.7518	NPC322332
Intermediate Similarity	0.7518	NPC325651
Intermediate Similarity	0.7518	NPC142577
Intermediate Similarity	0.7518	NPC177291
Intermediate Similarity	0.7518	NPC194416
Intermediate Similarity	0.75	NPC169207
Intermediate Similarity	0.75	NPC115627
Intermediate Similarity	0.75	NPC118522
Intermediate Similarity	0.7444	NPC142599
Intermediate Similarity	0.7391	NPC472271
Intermediate Similarity	0.7376	NPC476353
Intermediate Similarity	0.7368	NPC264558
Intermediate Similarity	0.7364	NPC294902
Intermediate Similarity	0.7364	NPC1075
Intermediate Similarity	0.7364	NPC1786
Intermediate Similarity	0.7357	NPC471927
Intermediate Similarity	0.7333	NPC299252
Intermediate Similarity	0.7333	NPC277394
Intermediate Similarity	0.7333	NPC61062
Intermediate Similarity	0.7324	NPC296712
Intermediate Similarity	0.7319	NPC98305
Intermediate Similarity	0.7305	NPC280767
Intermediate Similarity	0.7302	NPC245561
Intermediate Similarity	0.7292	NPC326966
Intermediate Similarity	0.7292	NPC45191
Intermediate Similarity	0.7286	NPC140359
Intermediate Similarity	0.7286	NPC13020
Intermediate Similarity	0.7279	NPC610
Intermediate Similarity	0.7279	NPC150919
Intermediate Similarity	0.7279	NPC145023
Intermediate Similarity	0.7279	NPC175799
Intermediate Similarity	0.7279	NPC200988
Intermediate Similarity	0.7254	NPC323775
Intermediate Similarity	0.7254	NPC236347
Intermediate Similarity	0.7246	NPC34634
Intermediate Similarity	0.7246	NPC265454
Intermediate Similarity	0.7244	NPC52472
Intermediate Similarity	0.7241	NPC244866
Intermediate Similarity	0.7239	NPC309808
Intermediate Similarity	0.7234	NPC85565
Intermediate Similarity	0.7234	NPC288945
Intermediate Similarity	0.7226	NPC86198
Intermediate Similarity	0.7226	NPC205502
Intermediate Similarity	0.7222	NPC109955
Intermediate Similarity	0.7218	NPC226250
Intermediate Similarity	0.7209	NPC471511
Intermediate Similarity	0.7209	NPC120719
Intermediate Similarity	0.7209	NPC52087
Intermediate Similarity	0.7203	NPC281020
Intermediate Similarity	0.72	NPC13696
Intermediate Similarity	0.7197	NPC326187
Intermediate Similarity	0.7194	NPC56634
Intermediate Similarity	0.7185	NPC221870
Intermediate Similarity	0.7174	NPC470215
Intermediate Similarity	0.7174	NPC109371
Intermediate Similarity	0.7174	NPC470214
Intermediate Similarity	0.7174	NPC299406
Intermediate Similarity	0.7174	NPC156654
Intermediate Similarity	0.7174	NPC70084
Intermediate Similarity	0.7172	NPC48909
Intermediate Similarity	0.7164	NPC48525
Intermediate Similarity	0.7163	NPC163083
Intermediate Similarity	0.7154	NPC13495
Intermediate Similarity	0.7153	NPC478147
Intermediate Similarity	0.7143	NPC201777
Intermediate Similarity	0.7132	NPC196479
Intermediate Similarity	0.7132	NPC68055
Intermediate Similarity	0.7111	NPC95381
Intermediate Similarity	0.7101	NPC309434
Intermediate Similarity	0.7101	NPC203124
Intermediate Similarity	0.7099	NPC477814
Intermediate Similarity	0.7099	NPC317592
Intermediate Similarity	0.7092	NPC86900
Intermediate Similarity	0.7087	NPC260000
Intermediate Similarity	0.7083	NPC158654
Intermediate Similarity	0.7077	NPC79672
Intermediate Similarity	0.7071	NPC294361
Intermediate Similarity	0.7071	NPC236520
Intermediate Similarity	0.7068	NPC228343
Intermediate Similarity	0.7068	NPC172046
Intermediate Similarity	0.7068	NPC254833
Intermediate Similarity	0.7063	NPC257589
Intermediate Similarity	0.7063	NPC107522
Intermediate Similarity	0.7063	NPC53305
Intermediate Similarity	0.7059	NPC33749
Intermediate Similarity	0.7059	NPC328593
Intermediate Similarity	0.7059	NPC261453
Intermediate Similarity	0.7055	NPC326599
Intermediate Similarity	0.7055	NPC329595
Intermediate Similarity	0.7054	NPC110764
Intermediate Similarity	0.705	NPC268572
Intermediate Similarity	0.7042	NPC318777
Intermediate Similarity	0.7037	NPC131530
Intermediate Similarity	0.7031	NPC280869
Intermediate Similarity	0.7029	NPC278652
Intermediate Similarity	0.7023	NPC239291
Intermediate Similarity	0.7021	NPC474862
Intermediate Similarity	0.7014	NPC127937
Intermediate Similarity	0.7014	NPC92207
Intermediate Similarity	0.7007	NPC300020
Intermediate Similarity	0.7007	NPC474967
Intermediate Similarity	0.7007	NPC33338
Intermediate Similarity	0.7007	NPC233669
Intermediate Similarity	0.7007	NPC302171
Intermediate Similarity	0.7	NPC48202
Remote Similarity	0.6992	NPC31274
Remote Similarity	0.6986	NPC241354
Remote Similarity	0.6986	NPC226855
Remote Similarity	0.698	NPC5310
Remote Similarity	0.698	NPC300776
Remote Similarity	0.698	NPC6570
Remote Similarity	0.698	NPC176814
Remote Similarity	0.698	NPC68779
Remote Similarity	0.698	NPC4982
Remote Similarity	0.6978	NPC122009
Remote Similarity	0.6978	NPC104514
Remote Similarity	0.6978	NPC328694
Remote Similarity	0.6977	NPC223393
Remote Similarity	0.6975	NPC158900
Remote Similarity	0.6972	NPC114298
Remote Similarity	0.6966	NPC20404
Remote Similarity	0.6966	NPC293641
Remote Similarity	0.6966	NPC20287
Remote Similarity	0.6966	NPC12022
Remote Similarity	0.6963	NPC297657
Remote Similarity	0.6957	NPC281277
Remote Similarity	0.6954	NPC318984
Remote Similarity	0.6954	NPC318028
Remote Similarity	0.6954	NPC328137
Remote Similarity	0.6954	NPC282087
Remote Similarity	0.6954	NPC317741
Remote Similarity	0.6954	NPC241086
Remote Similarity	0.6954	NPC259800
Remote Similarity	0.695	NPC470849
Remote Similarity	0.695	NPC284078
Remote Similarity	0.695	NPC470848
Remote Similarity	0.6948	NPC125852
Remote Similarity	0.6947	NPC12278
Remote Similarity	0.6944	NPC318965
Remote Similarity	0.694	NPC71266
Remote Similarity	0.6934	NPC217472
Remote Similarity	0.6933	NPC113295
Remote Similarity	0.6933	NPC43353
Remote Similarity	0.6933	NPC470990
Remote Similarity	0.6929	NPC263386
Remote Similarity	0.6929	NPC241634
Remote Similarity	0.6929	NPC42657
Remote Similarity	0.6929	NPC141791
Remote Similarity	0.6923	NPC164778
Remote Similarity	0.6923	NPC4181
Remote Similarity	0.6923	NPC257976
Remote Similarity	0.6923	NPC242372
Remote Similarity	0.6918	NPC226661
Remote Similarity	0.6918	NPC278308
Remote Similarity	0.6913	NPC307006
Remote Similarity	0.6913	NPC168799
Remote Similarity	0.6913	NPC239855
Remote Similarity	0.6913	NPC475468
Remote Similarity	0.6913	NPC155209
Remote Similarity	0.6913	NPC471749
Remote Similarity	0.6913	NPC129889
Remote Similarity	0.6912	NPC17693
Remote Similarity	0.6912	NPC51698
Remote Similarity	0.6908	NPC91953
Remote Similarity	0.6908	NPC323123
Remote Similarity	0.6906	NPC65791
Remote Similarity	0.6906	NPC283468
Remote Similarity	0.6899	NPC125732
Remote Similarity	0.6899	NPC131587
Remote Similarity	0.6897	NPC303680
Remote Similarity	0.6897	NPC84076
Remote Similarity	0.6897	NPC90128
Remote Similarity	0.6892	NPC318799
Remote Similarity	0.6892	NPC198388
Remote Similarity	0.6892	NPC243305
Remote Similarity	0.6889	NPC147634
Remote Similarity	0.6889	NPC79793
Remote Similarity	0.6889	NPC226401

Drug Structure

NPD274 OpenBabel08201723122D 25 24 0 0 1 0 0 0 0 0999 V2000 4.4641 -4.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 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 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -6.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.0000 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 0.5000 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 1 1 1 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 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	226.10
ALogP	-1.7005
MLogP	1.9
XLogP	-0.059
HDA	4
HBD	5
Rotatable Bonds	9
TPSA	115.81
RO5 Violation	0