NPASS drugs

Drug Information

Drug ID:	NPD825
Drug Name:	Methyldopate Hydrochloride
Molecular Formula:	C12H17NO4.ClH
Canonical SMILES:	CCOC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.Cl
Standard InCHI:	InChI=1S/C12H17NO4.ClH/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8;/h4-6,14-15H,3,7,13H2,1-2H3;1H/t12-;/m0./s1
Standard InCHIKey:	QSRVZCCJDKYRRF-YDALLXLXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD825

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	114
0.1-0.2	601
0.2-0.3	2229
0.3-0.4	6994
0.4-0.5	6735
0.5-0.6	7875
0.6-0.7	5880
0.7-0.8	443
0.8-0.85	13
0.85-0.9	4
0.9-0.95	1
0.95-1	1

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	0.952	NPC321561
High Similarity	0.9302	NPC88667
High Similarity	0.8992	NPC16031
High Similarity	0.8992	NPC161593
High Similarity	0.8992	NPC145888
High Similarity	0.8623	NPC66518
Intermediate Similarity	0.84	NPC148969
Intermediate Similarity	0.8261	NPC6913
Intermediate Similarity	0.816	NPC222084
Intermediate Similarity	0.8106	NPC472271
Intermediate Similarity	0.8106	NPC322332
Intermediate Similarity	0.8062	NPC281686
Intermediate Similarity	0.8062	NPC188867
Intermediate Similarity	0.8062	NPC106551
Intermediate Similarity	0.8	NPC610
Intermediate Similarity	0.8	NPC175799
Intermediate Similarity	0.8	NPC280767
Intermediate Similarity	0.8	NPC145023
Intermediate Similarity	0.8	NPC200988
Intermediate Similarity	0.7969	NPC264558
Intermediate Similarity	0.7939	NPC63126
Intermediate Similarity	0.7939	NPC86198
Intermediate Similarity	0.7926	NPC85565
Intermediate Similarity	0.7895	NPC98305
Intermediate Similarity	0.7891	NPC146422
Intermediate Similarity	0.7883	NPC296712
Intermediate Similarity	0.7879	NPC109371
Intermediate Similarity	0.7879	NPC470215
Intermediate Similarity	0.7879	NPC70084
Intermediate Similarity	0.7879	NPC470214
Intermediate Similarity	0.7879	NPC239697
Intermediate Similarity	0.7846	NPC4665
Intermediate Similarity	0.7836	NPC142577
Intermediate Similarity	0.7836	NPC177291
Intermediate Similarity	0.7836	NPC194416
Intermediate Similarity	0.782	NPC118522
Intermediate Similarity	0.782	NPC169207
Intermediate Similarity	0.782	NPC115627
Intermediate Similarity	0.781	NPC476353
Intermediate Similarity	0.7803	NPC309434
Intermediate Similarity	0.7803	NPC203124
Intermediate Similarity	0.7794	NPC288945
Intermediate Similarity	0.7769	NPC328593
Intermediate Similarity	0.7769	NPC33749
Intermediate Similarity	0.7769	NPC261453
Intermediate Similarity	0.7744	NPC319950
Intermediate Similarity	0.7717	NPC31274
Intermediate Similarity	0.7714	NPC45191
Intermediate Similarity	0.771	NPC233669
Intermediate Similarity	0.771	NPC474967
Intermediate Similarity	0.7704	NPC27581
Intermediate Similarity	0.7692	NPC95381
Intermediate Similarity	0.7687	NPC265454
Intermediate Similarity	0.7687	NPC34634
Intermediate Similarity	0.7677	NPC158900
Intermediate Similarity	0.7669	NPC142638
Intermediate Similarity	0.7669	NPC317784
Intermediate Similarity	0.7669	NPC85276
Intermediate Similarity	0.7652	NPC281277
Intermediate Similarity	0.7643	NPC241354
Intermediate Similarity	0.763	NPC326079
Intermediate Similarity	0.763	NPC470849
Intermediate Similarity	0.763	NPC470848
Intermediate Similarity	0.7622	NPC176814
Intermediate Similarity	0.7622	NPC68779
Intermediate Similarity	0.7622	NPC4982
Intermediate Similarity	0.7622	NPC5310
Intermediate Similarity	0.7622	NPC6570
Intermediate Similarity	0.7622	NPC300776
Intermediate Similarity	0.7615	NPC48525
Intermediate Similarity	0.7612	NPC263386
Intermediate Similarity	0.7612	NPC141791
Intermediate Similarity	0.7591	NPC140359
Intermediate Similarity	0.7591	NPC163083
Intermediate Similarity	0.7591	NPC13020
Intermediate Similarity	0.7574	NPC201777
Intermediate Similarity	0.7571	NPC325651
Intermediate Similarity	0.7554	NPC323775
Intermediate Similarity	0.7554	NPC236347
Intermediate Similarity	0.7552	NPC155209
Intermediate Similarity	0.7552	NPC168799
Intermediate Similarity	0.7552	NPC475468
Intermediate Similarity	0.7538	NPC226250
Intermediate Similarity	0.7537	NPC205502
Intermediate Similarity	0.7536	NPC471927
Intermediate Similarity	0.7535	NPC198388
Intermediate Similarity	0.7534	NPC91953
Intermediate Similarity	0.7519	NPC326187
Intermediate Similarity	0.7519	NPC299252
Intermediate Similarity	0.7519	NPC277394
Intermediate Similarity	0.7519	NPC61062
Intermediate Similarity	0.7518	NPC86900
Intermediate Similarity	0.7518	NPC226855
Intermediate Similarity	0.7517	NPC90431
Intermediate Similarity	0.75	NPC20404
Intermediate Similarity	0.75	NPC20287
Intermediate Similarity	0.75	NPC293641
Intermediate Similarity	0.75	NPC106406
Intermediate Similarity	0.75	NPC471110
Intermediate Similarity	0.75	NPC12022
Intermediate Similarity	0.75	NPC217472
Intermediate Similarity	0.75	NPC281020
Intermediate Similarity	0.75	NPC142599
Intermediate Similarity	0.7483	NPC25581
Intermediate Similarity	0.7483	NPC5419
Intermediate Similarity	0.7483	NPC18074
Intermediate Similarity	0.7483	NPC61
Intermediate Similarity	0.7482	NPC257589
Intermediate Similarity	0.7482	NPC53305
Intermediate Similarity	0.7481	NPC299406
Intermediate Similarity	0.7466	NPC471152
Intermediate Similarity	0.7466	NPC197921
Intermediate Similarity	0.7465	NPC329595
Intermediate Similarity	0.7465	NPC326599
Intermediate Similarity	0.7463	NPC325295
Intermediate Similarity	0.7463	NPC65791
Intermediate Similarity	0.7463	NPC76308
Intermediate Similarity	0.7448	NPC113295
Intermediate Similarity	0.7448	NPC470990
Intermediate Similarity	0.7447	NPC278308
Intermediate Similarity	0.7447	NPC226661
Intermediate Similarity	0.7445	NPC474862
Intermediate Similarity	0.7445	NPC147654
Intermediate Similarity	0.7429	NPC92207
Intermediate Similarity	0.7429	NPC127937
Intermediate Similarity	0.7422	NPC294902
Intermediate Similarity	0.7422	NPC1786
Intermediate Similarity	0.7422	NPC1075
Intermediate Similarity	0.7413	NPC470392
Intermediate Similarity	0.7413	NPC318799
Intermediate Similarity	0.7413	NPC469480
Intermediate Similarity	0.741	NPC20443
Intermediate Similarity	0.741	NPC146886
Intermediate Similarity	0.741	NPC60517
Intermediate Similarity	0.7407	NPC275519
Intermediate Similarity	0.7391	NPC469927
Intermediate Similarity	0.7391	NPC114298
Intermediate Similarity	0.7381	NPC110764
Intermediate Similarity	0.7376	NPC158654
Intermediate Similarity	0.7372	NPC204466
Intermediate Similarity	0.7365	NPC147379
Intermediate Similarity	0.736	NPC245561
Intermediate Similarity	0.7353	NPC241634
Intermediate Similarity	0.7348	NPC131530
Intermediate Similarity	0.7347	NPC279676
Intermediate Similarity	0.7347	NPC67349
Intermediate Similarity	0.7347	NPC308976
Intermediate Similarity	0.7343	NPC123196
Intermediate Similarity	0.7343	NPC244246
Intermediate Similarity	0.7343	NPC65935
Intermediate Similarity	0.7343	NPC319282
Intermediate Similarity	0.7343	NPC275724
Intermediate Similarity	0.7343	NPC195292
Intermediate Similarity	0.7343	NPC215941
Intermediate Similarity	0.7343	NPC326966
Intermediate Similarity	0.7343	NPC311419
Intermediate Similarity	0.7343	NPC137427
Intermediate Similarity	0.7343	NPC142985
Intermediate Similarity	0.7338	NPC242372
Intermediate Similarity	0.7338	NPC4181
Intermediate Similarity	0.7338	NPC257976
Intermediate Similarity	0.7338	NPC164778
Intermediate Similarity	0.7333	NPC150919
Intermediate Similarity	0.7329	NPC204257
Intermediate Similarity	0.7329	NPC176102
Intermediate Similarity	0.7329	NPC229638
Intermediate Similarity	0.7329	NPC267539
Intermediate Similarity	0.7329	NPC254832
Intermediate Similarity	0.7329	NPC71108
Intermediate Similarity	0.7329	NPC123988
Intermediate Similarity	0.7329	NPC29317
Intermediate Similarity	0.7328	NPC120982
Intermediate Similarity	0.7328	NPC147634
Intermediate Similarity	0.7328	NPC79793
Intermediate Similarity	0.7328	NPC226401
Intermediate Similarity	0.7328	NPC174096
Intermediate Similarity	0.7324	NPC478147
Intermediate Similarity	0.7323	NPC196479
Intermediate Similarity	0.7319	NPC70752
Intermediate Similarity	0.7315	NPC100675
Intermediate Similarity	0.7315	NPC166137
Intermediate Similarity	0.7315	NPC282291
Intermediate Similarity	0.7315	NPC29599
Intermediate Similarity	0.7315	NPC477279
Intermediate Similarity	0.731	NPC129889
Intermediate Similarity	0.731	NPC200422
Intermediate Similarity	0.731	NPC471749
Intermediate Similarity	0.731	NPC157478
Intermediate Similarity	0.731	NPC289572
Intermediate Similarity	0.731	NPC307006
Intermediate Similarity	0.731	NPC295406
Intermediate Similarity	0.731	NPC239855
Intermediate Similarity	0.7305	NPC90128
Intermediate Similarity	0.7305	NPC213552
Intermediate Similarity	0.7305	NPC303680
Intermediate Similarity	0.7305	NPC84076
Intermediate Similarity	0.7305	NPC120225
Intermediate Similarity	0.7305	NPC147192
Intermediate Similarity	0.7305	NPC118584
Intermediate Similarity	0.7302	NPC52472

Drug Structure

NPD825 OpenBabel08201723412D 22 21 0 0 1 0 0 0 0 0999 V2000 8.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 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 -1.5000 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 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1962 -3.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 -3.5221 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 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 3 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 2 1 6 0 0 0 12 13 1 0 0 0 0 13 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	239.12
ALogP	-0.9331
MLogP	2.23
XLogP	0.909
HDA	3
HBD	3
Rotatable Bonds	10
TPSA	92.78
RO5 Violation	0