NPASS drugs

Drug Information

Drug ID:	NPD1742
Drug Name:	Physostigmine Salicylate
Molecular Formula:	C15H21N3O2.C7H6O3
Canonical SMILES:	OC(=O)c1ccccc1O.CN=C(Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C)O
Standard InCHI:	InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1
Standard InCHIKey:	HZOTZTANVBDFOF-PBCQUBLHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1742

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	241
0.1-0.2	1265
0.2-0.3	8502
0.3-0.4	4266
0.4-0.5	11062
0.5-0.6	4523
0.6-0.7	1000
0.7-0.8	27
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	3

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	1.0	NPC315498
High Similarity	1.0	NPC230942
High Similarity	0.961	NPC85482
High Similarity	0.9103	NPC70172
Intermediate Similarity	0.7866	NPC469428
Intermediate Similarity	0.7633	NPC24954
Intermediate Similarity	0.7444	NPC21425
Intermediate Similarity	0.7363	NPC473569
Intermediate Similarity	0.7363	NPC5630
Intermediate Similarity	0.7287	NPC127178
Intermediate Similarity	0.7243	NPC307963
Intermediate Similarity	0.7196	NPC138830
Intermediate Similarity	0.7143	NPC33507
Intermediate Similarity	0.7135	NPC225857
Intermediate Similarity	0.7135	NPC475147
Intermediate Similarity	0.7135	NPC22476
Intermediate Similarity	0.7135	NPC92111
Intermediate Similarity	0.7127	NPC176127
Intermediate Similarity	0.7127	NPC98197
Intermediate Similarity	0.712	NPC217294
Intermediate Similarity	0.712	NPC477186
Intermediate Similarity	0.7111	NPC287588
Intermediate Similarity	0.7097	NPC204970
Intermediate Similarity	0.7097	NPC79213
Intermediate Similarity	0.7081	NPC76748
Intermediate Similarity	0.7059	NPC203972
Intermediate Similarity	0.7056	NPC119722
Intermediate Similarity	0.7049	NPC249405
Intermediate Similarity	0.7035	NPC78733
Intermediate Similarity	0.7027	NPC296527
Intermediate Similarity	0.7016	NPC25897
Remote Similarity	0.6995	NPC475774
Remote Similarity	0.6995	NPC179704
Remote Similarity	0.699	NPC168250
Remote Similarity	0.699	NPC475133
Remote Similarity	0.6989	NPC474904
Remote Similarity	0.6984	NPC251090
Remote Similarity	0.6971	NPC97072
Remote Similarity	0.6971	NPC215829
Remote Similarity	0.6959	NPC470484
Remote Similarity	0.6954	NPC93653
Remote Similarity	0.6954	NPC269449
Remote Similarity	0.695	NPC234772
Remote Similarity	0.6947	NPC161804
Remote Similarity	0.6931	NPC243626
Remote Similarity	0.6923	NPC472111
Remote Similarity	0.6919	NPC82541
Remote Similarity	0.6906	NPC285941
Remote Similarity	0.6898	NPC174629
Remote Similarity	0.6898	NPC312531
Remote Similarity	0.6897	NPC471122
Remote Similarity	0.6895	NPC162653
Remote Similarity	0.6884	NPC127996
Remote Similarity	0.6879	NPC315257
Remote Similarity	0.6878	NPC302001
Remote Similarity	0.6872	NPC87714
Remote Similarity	0.6868	NPC94174
Remote Similarity	0.6862	NPC203628
Remote Similarity	0.6862	NPC470483
Remote Similarity	0.6856	NPC52801
Remote Similarity	0.6847	NPC288110
Remote Similarity	0.6839	NPC329793
Remote Similarity	0.6837	NPC195787
Remote Similarity	0.6837	NPC246140
Remote Similarity	0.6833	NPC82533
Remote Similarity	0.6833	NPC290759
Remote Similarity	0.6833	NPC158148
Remote Similarity	0.6833	NPC266176
Remote Similarity	0.6832	NPC126556
Remote Similarity	0.6831	NPC85613
Remote Similarity	0.6831	NPC5167
Remote Similarity	0.6829	NPC7018
Remote Similarity	0.6828	NPC33902
Remote Similarity	0.6828	NPC276674
Remote Similarity	0.6825	NPC473004
Remote Similarity	0.6823	NPC100863
Remote Similarity	0.6821	NPC223124
Remote Similarity	0.6813	NPC471321
Remote Similarity	0.6813	NPC471306
Remote Similarity	0.6809	NPC474059
Remote Similarity	0.6805	NPC146370
Remote Similarity	0.6802	NPC13397
Remote Similarity	0.68	NPC472098
Remote Similarity	0.6796	NPC311991
Remote Similarity	0.6789	NPC470485
Remote Similarity	0.6784	NPC475959
Remote Similarity	0.6774	NPC53596
Remote Similarity	0.6774	NPC471308
Remote Similarity	0.6774	NPC17388
Remote Similarity	0.6774	NPC289330
Remote Similarity	0.6774	NPC160120
Remote Similarity	0.6769	NPC474077
Remote Similarity	0.6768	NPC476465
Remote Similarity	0.6766	NPC473006
Remote Similarity	0.6758	NPC225597
Remote Similarity	0.6758	NPC470739
Remote Similarity	0.6758	NPC477640
Remote Similarity	0.6755	NPC264782
Remote Similarity	0.6753	NPC67904
Remote Similarity	0.6752	NPC471314
Remote Similarity	0.6752	NPC471315
Remote Similarity	0.6751	NPC261388
Remote Similarity	0.6751	NPC474145
Remote Similarity	0.6751	NPC475841
Remote Similarity	0.6743	NPC93593
Remote Similarity	0.6742	NPC471124
Remote Similarity	0.674	NPC477185
Remote Similarity	0.674	NPC475686
Remote Similarity	0.674	NPC58766
Remote Similarity	0.6739	NPC70092
Remote Similarity	0.6738	NPC171171
Remote Similarity	0.6736	NPC71124
Remote Similarity	0.6734	NPC469589
Remote Similarity	0.6724	NPC210148
Remote Similarity	0.6724	NPC233029
Remote Similarity	0.6724	NPC148898
Remote Similarity	0.6722	NPC476002
Remote Similarity	0.6721	NPC477187
Remote Similarity	0.6719	NPC303214
Remote Similarity	0.6717	NPC478075
Remote Similarity	0.6716	NPC159815
Remote Similarity	0.6705	NPC223125
Remote Similarity	0.6705	NPC219383
Remote Similarity	0.6705	NPC147091
Remote Similarity	0.6704	NPC320104
Remote Similarity	0.6703	NPC270301
Remote Similarity	0.6703	NPC474475
Remote Similarity	0.6703	NPC190461
Remote Similarity	0.6702	NPC254957
Remote Similarity	0.6701	NPC14339
Remote Similarity	0.6699	NPC46259
Remote Similarity	0.6686	NPC318086
Remote Similarity	0.6686	NPC292003
Remote Similarity	0.6685	NPC471604
Remote Similarity	0.6685	NPC100566
Remote Similarity	0.6684	NPC272706
Remote Similarity	0.6684	NPC314002
Remote Similarity	0.6684	NPC472191
Remote Similarity	0.6684	NPC473007
Remote Similarity	0.6683	NPC108826
Remote Similarity	0.6683	NPC478074
Remote Similarity	0.6667	NPC68650
Remote Similarity	0.6667	NPC198401
Remote Similarity	0.6667	NPC320088
Remote Similarity	0.6667	NPC230313
Remote Similarity	0.6667	NPC176538
Remote Similarity	0.6667	NPC65403
Remote Similarity	0.6667	NPC160193
Remote Similarity	0.665	NPC10653
Remote Similarity	0.665	NPC318525
Remote Similarity	0.665	NPC223427
Remote Similarity	0.6649	NPC132874
Remote Similarity	0.6649	NPC474470
Remote Similarity	0.6649	NPC138615
Remote Similarity	0.6649	NPC218733
Remote Similarity	0.6649	NPC283999
Remote Similarity	0.6649	NPC265642
Remote Similarity	0.6646	NPC172403
Remote Similarity	0.6634	NPC94157
Remote Similarity	0.6634	NPC96321
Remote Similarity	0.6633	NPC295676
Remote Similarity	0.6633	NPC232600
Remote Similarity	0.6631	NPC84478
Remote Similarity	0.6631	NPC204717
Remote Similarity	0.663	NPC228040
Remote Similarity	0.6619	NPC473458
Remote Similarity	0.6618	NPC128476
Remote Similarity	0.6617	NPC471304
Remote Similarity	0.6615	NPC5374
Remote Similarity	0.6613	NPC15919
Remote Similarity	0.6612	NPC75958
Remote Similarity	0.661	NPC97380
Remote Similarity	0.661	NPC234392
Remote Similarity	0.661	NPC263709
Remote Similarity	0.661	NPC31311
Remote Similarity	0.661	NPC243673
Remote Similarity	0.661	NPC310403
Remote Similarity	0.661	NPC63210
Remote Similarity	0.661	NPC148468
Remote Similarity	0.6608	NPC185838
Remote Similarity	0.6607	NPC314682
Remote Similarity	0.6602	NPC222046
Remote Similarity	0.6602	NPC219397
Remote Similarity	0.6601	NPC471080
Remote Similarity	0.6601	NPC469592
Remote Similarity	0.6601	NPC266931
Remote Similarity	0.66	NPC82548
Remote Similarity	0.66	NPC317709
Remote Similarity	0.66	NPC329329
Remote Similarity	0.6593	NPC310894
Remote Similarity	0.6593	NPC190332
Remote Similarity	0.6593	NPC181653
Remote Similarity	0.6592	NPC139506
Remote Similarity	0.6592	NPC292143
Remote Similarity	0.6585	NPC195636
Remote Similarity	0.6582	NPC234197
Remote Similarity	0.658	NPC131017
Remote Similarity	0.6578	NPC220765
Remote Similarity	0.6578	NPC244554
Remote Similarity	0.6575	NPC247972

Drug Structure

NPD1742 OpenBabel08211701082D 33 35 0 0 1 0 0 0 0 0999 V2000 11.3068 -4.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7043 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3078 -1.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8033 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3635 -1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1693 -1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6253 -3.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4501 -3.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1824 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3701 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9882 -2.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9816 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6251 -1.9726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6001 -2.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8068 -3.3899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5929 -1.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4435 -2.4452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8064 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7187 -3.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4887 -3.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 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 -1.5000 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 3.0981 -2.0000 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 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 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 5.8301 -2.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 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 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 6 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 3 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 1 1 6 0 0 0 19 31 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 32 1 0 0 0 0 30 33 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	275.16
ALogP	1.1378
MLogP	2.56
XLogP	2.677
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	48.3
RO5 Violation	0