NPASS drugs

Drug Information

Drug ID:	NPD5217
Drug Name:
Molecular Formula:	C22H29ClO5
Canonical SMILES:	OCC(=O)[C@@]1(O)[C@@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)Cl
Standard InCHI:	InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17-,19-,20-,21-,22-/m0/s1
Standard InCHIKey:	NBMKJKDGKREAPL-REKGUKDCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5217

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	166
0.1-0.2	946
0.2-0.3	3769
0.3-0.4	8635
0.4-0.5	8256
0.5-0.6	4942
0.6-0.7	3510
0.7-0.8	647
0.8-0.85	16
0.85-0.9	2
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	0.902	NPC144956
High Similarity	0.8824	NPC18509
High Similarity	0.8519	NPC44063
Intermediate Similarity	0.8364	NPC2766
Intermediate Similarity	0.8333	NPC185936
Intermediate Similarity	0.8333	NPC168027
Intermediate Similarity	0.8288	NPC235077
Intermediate Similarity	0.8241	NPC311612
Intermediate Similarity	0.8198	NPC214644
Intermediate Similarity	0.8182	NPC185
Intermediate Similarity	0.8148	NPC87351
Intermediate Similarity	0.8137	NPC326627
Intermediate Similarity	0.8137	NPC310010
Intermediate Similarity	0.8065	NPC296617
Intermediate Similarity	0.8039	NPC328539
Intermediate Similarity	0.8019	NPC192428
Intermediate Similarity	0.8019	NPC49371
Intermediate Similarity	0.8	NPC137657
Intermediate Similarity	0.8	NPC111015
Intermediate Similarity	0.7963	NPC15390
Intermediate Similarity	0.7963	NPC474720
Intermediate Similarity	0.7937	NPC130447
Intermediate Similarity	0.7937	NPC245017
Intermediate Similarity	0.7928	NPC257353
Intermediate Similarity	0.792	NPC198361
Intermediate Similarity	0.7909	NPC111323
Intermediate Similarity	0.7909	NPC191892
Intermediate Similarity	0.7905	NPC233118
Intermediate Similarity	0.787	NPC114274
Intermediate Similarity	0.7857	NPC83744
Intermediate Similarity	0.785	NPC249954
Intermediate Similarity	0.7843	NPC327115
Intermediate Similarity	0.7838	NPC235889
Intermediate Similarity	0.783	NPC196485
Intermediate Similarity	0.783	NPC245972
Intermediate Similarity	0.7829	NPC473396
Intermediate Similarity	0.7826	NPC71348
Intermediate Similarity	0.7818	NPC473424
Intermediate Similarity	0.7818	NPC477915
Intermediate Similarity	0.781	NPC272746
Intermediate Similarity	0.7798	NPC154072
Intermediate Similarity	0.7788	NPC275740
Intermediate Similarity	0.7788	NPC474245
Intermediate Similarity	0.7788	NPC329417
Intermediate Similarity	0.7788	NPC76879
Intermediate Similarity	0.7788	NPC477943
Intermediate Similarity	0.7788	NPC31985
Intermediate Similarity	0.7788	NPC86319
Intermediate Similarity	0.7788	NPC1015
Intermediate Similarity	0.7778	NPC190554
Intermediate Similarity	0.7768	NPC50692
Intermediate Similarity	0.7768	NPC319077
Intermediate Similarity	0.7768	NPC260268
Intermediate Similarity	0.7768	NPC171137
Intermediate Similarity	0.7768	NPC214264
Intermediate Similarity	0.7768	NPC152695
Intermediate Similarity	0.7768	NPC150531
Intermediate Similarity	0.7768	NPC296945
Intermediate Similarity	0.7768	NPC85829
Intermediate Similarity	0.7768	NPC48733
Intermediate Similarity	0.7768	NPC181265
Intermediate Similarity	0.7768	NPC49958
Intermediate Similarity	0.7768	NPC202167
Intermediate Similarity	0.7768	NPC97202
Intermediate Similarity	0.7768	NPC476027
Intermediate Similarity	0.7768	NPC302607
Intermediate Similarity	0.7759	NPC108721
Intermediate Similarity	0.7759	NPC73300
Intermediate Similarity	0.7757	NPC472824
Intermediate Similarity	0.7757	NPC259286
Intermediate Similarity	0.7757	NPC473170
Intermediate Similarity	0.7748	NPC117185
Intermediate Similarity	0.7748	NPC247957
Intermediate Similarity	0.7748	NPC249187
Intermediate Similarity	0.7736	NPC474807
Intermediate Similarity	0.7736	NPC475255
Intermediate Similarity	0.7724	NPC156797
Intermediate Similarity	0.7714	NPC171441
Intermediate Similarity	0.7712	NPC471854
Intermediate Similarity	0.7706	NPC147954
Intermediate Similarity	0.7699	NPC475060
Intermediate Similarity	0.7699	NPC477916
Intermediate Similarity	0.7699	NPC220229
Intermediate Similarity	0.7699	NPC58370
Intermediate Similarity	0.7699	NPC43285
Intermediate Similarity	0.7699	NPC165873
Intermediate Similarity	0.7692	NPC131470
Intermediate Similarity	0.7692	NPC143767
Intermediate Similarity	0.7685	NPC328162
Intermediate Similarity	0.7685	NPC96859
Intermediate Similarity	0.7685	NPC477853
Intermediate Similarity	0.7685	NPC305483
Intermediate Similarity	0.7679	NPC209502
Intermediate Similarity	0.7679	NPC204833
Intermediate Similarity	0.7674	NPC473233
Intermediate Similarity	0.7672	NPC100267
Intermediate Similarity	0.7672	NPC475524
Intermediate Similarity	0.767	NPC20688
Intermediate Similarity	0.7664	NPC8993
Intermediate Similarity	0.7658	NPC22388
Intermediate Similarity	0.7652	NPC197428
Intermediate Similarity	0.7647	NPC237712
Intermediate Similarity	0.7647	NPC257457
Intermediate Similarity	0.7647	NPC329043
Intermediate Similarity	0.7647	NPC321187
Intermediate Similarity	0.7647	NPC58841
Intermediate Similarity	0.7647	NPC311554
Intermediate Similarity	0.7647	NPC144258
Intermediate Similarity	0.7647	NPC161423
Intermediate Similarity	0.7647	NPC227064
Intermediate Similarity	0.7642	NPC99380
Intermediate Similarity	0.7642	NPC472978
Intermediate Similarity	0.7642	NPC475806
Intermediate Similarity	0.7636	NPC83709
Intermediate Similarity	0.7632	NPC65941
Intermediate Similarity	0.7632	NPC217201
Intermediate Similarity	0.7632	NPC177064
Intermediate Similarity	0.7627	NPC270958
Intermediate Similarity	0.7619	NPC119416
Intermediate Similarity	0.7615	NPC108078
Intermediate Similarity	0.7611	NPC149047
Intermediate Similarity	0.7611	NPC60681
Intermediate Similarity	0.7607	NPC194100
Intermediate Similarity	0.7596	NPC475740
Intermediate Similarity	0.7596	NPC58063
Intermediate Similarity	0.7593	NPC474602
Intermediate Similarity	0.7593	NPC280725
Intermediate Similarity	0.7593	NPC472485
Intermediate Similarity	0.7593	NPC180950
Intermediate Similarity	0.7593	NPC472932
Intermediate Similarity	0.7586	NPC207689
Intermediate Similarity	0.7586	NPC43775
Intermediate Similarity	0.7573	NPC36350
Intermediate Similarity	0.7573	NPC470574
Intermediate Similarity	0.757	NPC472930
Intermediate Similarity	0.757	NPC12722
Intermediate Similarity	0.757	NPC69454
Intermediate Similarity	0.757	NPC470376
Intermediate Similarity	0.757	NPC470375
Intermediate Similarity	0.7568	NPC302537
Intermediate Similarity	0.7568	NPC163372
Intermediate Similarity	0.7565	NPC470257
Intermediate Similarity	0.7565	NPC258543
Intermediate Similarity	0.7565	NPC241927
Intermediate Similarity	0.7565	NPC11710
Intermediate Similarity	0.7549	NPC64600
Intermediate Similarity	0.7547	NPC320026
Intermediate Similarity	0.7547	NPC191684
Intermediate Similarity	0.7547	NPC129913
Intermediate Similarity	0.7547	NPC183283
Intermediate Similarity	0.7547	NPC126993
Intermediate Similarity	0.7547	NPC85173
Intermediate Similarity	0.7545	NPC191565
Intermediate Similarity	0.7545	NPC477854
Intermediate Similarity	0.7544	NPC475294
Intermediate Similarity	0.7541	NPC313528
Intermediate Similarity	0.7524	NPC470417
Intermediate Similarity	0.7524	NPC310752
Intermediate Similarity	0.7524	NPC292491
Intermediate Similarity	0.7524	NPC471722
Intermediate Similarity	0.7524	NPC471941
Intermediate Similarity	0.7524	NPC158778
Intermediate Similarity	0.7522	NPC72255
Intermediate Similarity	0.7522	NPC149124
Intermediate Similarity	0.7522	NPC75531
Intermediate Similarity	0.7522	NPC29705
Intermediate Similarity	0.7521	NPC207251
Intermediate Similarity	0.75	NPC473172
Intermediate Similarity	0.75	NPC299100
Intermediate Similarity	0.75	NPC72133
Intermediate Similarity	0.75	NPC471207
Intermediate Similarity	0.75	NPC103527
Intermediate Similarity	0.75	NPC474778
Intermediate Similarity	0.75	NPC94666
Intermediate Similarity	0.75	NPC166906
Intermediate Similarity	0.75	NPC51014
Intermediate Similarity	0.75	NPC474732
Intermediate Similarity	0.75	NPC308726
Intermediate Similarity	0.75	NPC31564
Intermediate Similarity	0.75	NPC145879
Intermediate Similarity	0.75	NPC119601
Intermediate Similarity	0.75	NPC185530
Intermediate Similarity	0.75	NPC474733
Intermediate Similarity	0.75	NPC118638
Intermediate Similarity	0.7479	NPC148458
Intermediate Similarity	0.7478	NPC94529
Intermediate Similarity	0.7477	NPC131872
Intermediate Similarity	0.7477	NPC112167
Intermediate Similarity	0.7477	NPC473998
Intermediate Similarity	0.7477	NPC110149
Intermediate Similarity	0.7477	NPC155304
Intermediate Similarity	0.7477	NPC63748
Intermediate Similarity	0.7476	NPC214043
Intermediate Similarity	0.7476	NPC85774
Intermediate Similarity	0.7476	NPC82902
Intermediate Similarity	0.7458	NPC317210
Intermediate Similarity	0.7458	NPC202889
Intermediate Similarity	0.7456	NPC196528
Intermediate Similarity	0.7455	NPC43747
Intermediate Similarity	0.7453	NPC473999

Drug Structure

NPD5217 OpenBabel08211706322D 31 34 0 0 1 0 0 0 0 0999 V2000 -1.7175 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -3.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -2.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 -1.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -3.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -0.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3766 -2.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -2.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -1.9478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -1.4609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5320 -0.4865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -1.9474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8441 -0.4870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5322 -1.4604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3996 -0.9593 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 0.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 -3.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 0.9245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 0.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -0.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 12 22 1 6 0 0 0 13 19 1 0 0 0 0 14 25 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 6 0 0 0 17 26 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 1 0 0 0 20 22 1 1 0 0 0 21 23 1 1 0 0 0 22 18 1 6 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000416
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11957468
ChEBI
CAS Number

Drug Properties

Molecular Weight	408.17
ALogP	-0.6794
MLogP	3.22
XLogP	1.275
HDA	5
HBD	3
Rotatable Bonds	9
TPSA	94.83
RO5 Violation	0