NPASS drugs

Drug Information

Drug ID:	NPD827
Drug Name:	Clenbuterol
Molecular Formula:	C12H18Cl2N2O
Canonical SMILES:	OC(c1cc(Cl)c(c(c1)Cl)N)CNC(C)(C)C
Standard InCHI:	InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
Standard InCHIKey:	STJMRWALKKWQGH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD827

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	132
0.1-0.2	1424
0.2-0.3	8821
0.3-0.4	11679
0.4-0.5	7275
0.5-0.6	1499
0.6-0.7	55
0.7-0.8	5
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	0.7231	NPC226778
Intermediate Similarity	0.7231	NPC147000
Intermediate Similarity	0.7231	NPC150254
Intermediate Similarity	0.7231	NPC304761
Intermediate Similarity	0.7209	NPC327226
Remote Similarity	0.6887	NPC159589
Remote Similarity	0.687	NPC214200
Remote Similarity	0.687	NPC228400
Remote Similarity	0.6846	NPC108606
Remote Similarity	0.6846	NPC290515
Remote Similarity	0.6846	NPC226096
Remote Similarity	0.6846	NPC164514
Remote Similarity	0.6846	NPC303611
Remote Similarity	0.6744	NPC215351
Remote Similarity	0.6744	NPC20142
Remote Similarity	0.6667	NPC101139
Remote Similarity	0.6577	NPC322366
Remote Similarity	0.6573	NPC137096
Remote Similarity	0.6549	NPC10286
Remote Similarity	0.6549	NPC213
Remote Similarity	0.6513	NPC476689
Remote Similarity	0.6513	NPC476685
Remote Similarity	0.6513	NPC476687
Remote Similarity	0.6475	NPC24777
Remote Similarity	0.6471	NPC208757
Remote Similarity	0.6438	NPC326232
Remote Similarity	0.6375	NPC472103
Remote Similarity	0.6369	NPC319645
Remote Similarity	0.6333	NPC474479
Remote Similarity	0.6331	NPC37584
Remote Similarity	0.6316	NPC238430
Remote Similarity	0.6241	NPC292758
Remote Similarity	0.6241	NPC65855
Remote Similarity	0.6225	NPC325013
Remote Similarity	0.6169	NPC226662
Remote Similarity	0.6159	NPC471310
Remote Similarity	0.6149	NPC472241
Remote Similarity	0.6144	NPC236347
Remote Similarity	0.6144	NPC323775
Remote Similarity	0.614	NPC85651
Remote Similarity	0.6135	NPC470824
Remote Similarity	0.6127	NPC145638
Remote Similarity	0.6127	NPC290566
Remote Similarity	0.6104	NPC197680
Remote Similarity	0.6104	NPC101372
Remote Similarity	0.6104	NPC259098
Remote Similarity	0.6101	NPC287358
Remote Similarity	0.6096	NPC222982
Remote Similarity	0.609	NPC48909
Remote Similarity	0.6087	NPC43477
Remote Similarity	0.6059	NPC469428
Remote Similarity	0.6056	NPC192270
Remote Similarity	0.6054	NPC470728
Remote Similarity	0.6037	NPC472242
Remote Similarity	0.6027	NPC113099
Remote Similarity	0.6026	NPC314098
Remote Similarity	0.6013	NPC253476
Remote Similarity	0.6	NPC264589
Remote Similarity	0.6	NPC317564
Remote Similarity	0.6	NPC150323
Remote Similarity	0.5957	NPC211551
Remote Similarity	0.5956	NPC316141
Remote Similarity	0.5952	NPC314223
Remote Similarity	0.5949	NPC33338
Remote Similarity	0.5949	NPC302171
Remote Similarity	0.5949	NPC300020
Remote Similarity	0.5948	NPC307020
Remote Similarity	0.5929	NPC68055
Remote Similarity	0.5926	NPC472243
Remote Similarity	0.5926	NPC242933
Remote Similarity	0.5918	NPC205652
Remote Similarity	0.5918	NPC470550
Remote Similarity	0.5912	NPC313352
Remote Similarity	0.5909	NPC205946
Remote Similarity	0.5909	NPC470971
Remote Similarity	0.5899	NPC29601
Remote Similarity	0.5897	NPC469666
Remote Similarity	0.5893	NPC318086
Remote Similarity	0.5889	NPC293472
Remote Similarity	0.5879	NPC311330
Remote Similarity	0.5871	NPC141739
Remote Similarity	0.5871	NPC320242
Remote Similarity	0.5871	NPC136112
Remote Similarity	0.5871	NPC318965
Remote Similarity	0.5867	NPC85276
Remote Similarity	0.586	NPC295287
Remote Similarity	0.585	NPC474544
Remote Similarity	0.585	NPC1986
Remote Similarity	0.5849	NPC247018
Remote Similarity	0.5849	NPC307123
Remote Similarity	0.5849	NPC97870
Remote Similarity	0.5846	NPC304538
Remote Similarity	0.5838	NPC37205
Remote Similarity	0.5838	NPC160931
Remote Similarity	0.5829	NPC51047
Remote Similarity	0.5828	NPC283760
Remote Similarity	0.5827	NPC125732
Remote Similarity	0.5814	NPC103326
Remote Similarity	0.5814	NPC87299
Remote Similarity	0.5814	NPC329319
Remote Similarity	0.5814	NPC141353
Remote Similarity	0.5814	NPC99394
Remote Similarity	0.5813	NPC474473
Remote Similarity	0.5813	NPC184437
Remote Similarity	0.5811	NPC471318
Remote Similarity	0.581	NPC34508
Remote Similarity	0.5808	NPC472100
Remote Similarity	0.5806	NPC477249
Remote Similarity	0.5806	NPC477248
Remote Similarity	0.5802	NPC316906
Remote Similarity	0.5796	NPC17374
Remote Similarity	0.5793	NPC168861
Remote Similarity	0.5789	NPC169207
Remote Similarity	0.5789	NPC115627
Remote Similarity	0.5789	NPC118522
Remote Similarity	0.5786	NPC155847
Remote Similarity	0.5786	NPC289381
Remote Similarity	0.5774	NPC254798
Remote Similarity	0.5771	NPC140888
Remote Similarity	0.5767	NPC214988
Remote Similarity	0.5765	NPC475763
Remote Similarity	0.5762	NPC320656
Remote Similarity	0.5758	NPC204546
Remote Similarity	0.5752	NPC273830
Remote Similarity	0.5739	NPC189116
Remote Similarity	0.5739	NPC139506
Remote Similarity	0.5739	NPC313757
Remote Similarity	0.5739	NPC292143
Remote Similarity	0.5736	NPC117180
Remote Similarity	0.5735	NPC265521
Remote Similarity	0.5734	NPC67043
Remote Similarity	0.5733	NPC147957
Remote Similarity	0.5732	NPC211468
Remote Similarity	0.5732	NPC219233
Remote Similarity	0.5732	NPC243162
Remote Similarity	0.5732	NPC170170
Remote Similarity	0.5724	NPC77294
Remote Similarity	0.5714	NPC211237
Remote Similarity	0.5714	NPC472102
Remote Similarity	0.5714	NPC309531
Remote Similarity	0.5714	NPC269340
Remote Similarity	0.5707	NPC477999
Remote Similarity	0.5705	NPC474926
Remote Similarity	0.5704	NPC178681
Remote Similarity	0.5697	NPC323123
Remote Similarity	0.5696	NPC40488
Remote Similarity	0.5687	NPC313466
Remote Similarity	0.5686	NPC316582
Remote Similarity	0.5683	NPC270009
Remote Similarity	0.5683	NPC94174
Remote Similarity	0.5682	NPC472121
Remote Similarity	0.5679	NPC49577
Remote Similarity	0.5679	NPC151706
Remote Similarity	0.5679	NPC474811
Remote Similarity	0.5679	NPC273907
Remote Similarity	0.5679	NPC293377
Remote Similarity	0.5679	NPC260045
Remote Similarity	0.5679	NPC474787
Remote Similarity	0.5679	NPC79465
Remote Similarity	0.5679	NPC118099
Remote Similarity	0.5679	NPC475598
Remote Similarity	0.5679	NPC90194
Remote Similarity	0.5679	NPC475318
Remote Similarity	0.5679	NPC474855
Remote Similarity	0.5679	NPC173295
Remote Similarity	0.5679	NPC76785
Remote Similarity	0.5679	NPC9687
Remote Similarity	0.5679	NPC476102
Remote Similarity	0.5677	NPC283130
Remote Similarity	0.5677	NPC328683
Remote Similarity	0.5674	NPC472114
Remote Similarity	0.5674	NPC472115
Remote Similarity	0.5674	NPC316797
Remote Similarity	0.5669	NPC250476
Remote Similarity	0.5669	NPC322433
Remote Similarity	0.5667	NPC158129
Remote Similarity	0.5664	NPC88267
Remote Similarity	0.5664	NPC224610
Remote Similarity	0.5664	NPC194390
Remote Similarity	0.5664	NPC113326
Remote Similarity	0.5664	NPC256838
Remote Similarity	0.5659	NPC288785
Remote Similarity	0.5659	NPC129624
Remote Similarity	0.5658	NPC229353
Remote Similarity	0.5655	NPC294249
Remote Similarity	0.5652	NPC58674
Remote Similarity	0.565	NPC102423
Remote Similarity	0.5646	NPC166655
Remote Similarity	0.5646	NPC313981
Remote Similarity	0.5644	NPC64205
Remote Similarity	0.5642	NPC33507
Remote Similarity	0.5641	NPC285394
Remote Similarity	0.564	NPC153769
Remote Similarity	0.5638	NPC232872
Remote Similarity	0.5635	NPC313791
Remote Similarity	0.5635	NPC259545
Remote Similarity	0.563	NPC470877
Remote Similarity	0.5629	NPC2265
Remote Similarity	0.5625	NPC313810
Remote Similarity	0.5617	NPC267237

Drug Structure

NPD827 OpenBabel08201723412D 21 21 0 0 1 0 0 0 0 0999 V2000 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000945
DrugBank	DB01407
ChEMBL	CHEMBL49080
IUPHAR/BPS
PharmaGKB	PA164745640
KEGG Drug
PubChem CID	2783
ChEBI	174690
CAS Number	37148-27-9

Drug Properties

Molecular Weight	276.08
ALogP	0.8528
MLogP	2.23
XLogP	1.889
HDA	3
HBD	3
Rotatable Bonds	11
TPSA	58.28
RO5 Violation	0