NPASS drugs

Drug Information

Drug ID:	NPD5220
Drug Name:
Molecular Formula:	C22H29FO4
Canonical SMILES:	OCC(=O)[C@H]1[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F
Standard InCHI:	InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19+,20+,21-,22-/m0/s1
Standard InCHIKey:	GAKMQHDJQHZUTJ-VSZBBTLHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5220

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	133
0.1-0.2	776
0.2-0.3	3109
0.3-0.4	7205
0.4-0.5	9058
0.5-0.6	4645
0.6-0.7	3764
0.7-0.8	1919
0.8-0.85	217
0.85-0.9	58
0.9-0.95	4
0.95-1	2

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	0.9551	NPC168027
High Similarity	0.9551	NPC185936
High Similarity	0.9255	NPC144956
High Similarity	0.9213	NPC328539
High Similarity	0.914	NPC192428
High Similarity	0.9043	NPC18509
High Similarity	0.8947	NPC114274
High Similarity	0.8925	NPC245972
High Similarity	0.8925	NPC196485
High Similarity	0.8913	NPC272746
High Similarity	0.8901	NPC86319
High Similarity	0.8901	NPC275740
High Similarity	0.89	NPC2766
High Similarity	0.8812	NPC235077
High Similarity	0.8791	NPC131470
High Similarity	0.8791	NPC143767
High Similarity	0.8778	NPC327115
High Similarity	0.8764	NPC237712
High Similarity	0.8737	NPC305483
High Similarity	0.8737	NPC249954
High Similarity	0.8737	NPC328162
High Similarity	0.8737	NPC96859
High Similarity	0.87	NPC44063
High Similarity	0.8696	NPC31985
High Similarity	0.8696	NPC1015
High Similarity	0.8696	NPC474245
High Similarity	0.8696	NPC119416
High Similarity	0.8681	NPC58063
High Similarity	0.8681	NPC475740
High Similarity	0.8667	NPC470574
High Similarity	0.8646	NPC108078
High Similarity	0.8632	NPC259286
High Similarity	0.8632	NPC280725
High Similarity	0.8617	NPC475255
High Similarity	0.8617	NPC12722
High Similarity	0.8617	NPC69454
High Similarity	0.8602	NPC183283
High Similarity	0.8602	NPC85173
High Similarity	0.8602	NPC126993
High Similarity	0.8602	NPC191684
High Similarity	0.8602	NPC129913
High Similarity	0.8587	NPC158778
High Similarity	0.8587	NPC471722
High Similarity	0.8586	NPC311612
High Similarity	0.8571	NPC51014
High Similarity	0.8571	NPC474732
High Similarity	0.8571	NPC145879
High Similarity	0.8571	NPC72133
High Similarity	0.8571	NPC31564
High Similarity	0.8571	NPC20688
High Similarity	0.8571	NPC474733
High Similarity	0.8571	NPC474778
High Similarity	0.8556	NPC214043
High Similarity	0.8556	NPC85774
High Similarity	0.8529	NPC214644
High Similarity	0.8526	NPC471207
High Similarity	0.8526	NPC8993
High Similarity	0.8526	NPC111015
High Similarity	0.8526	NPC166906
High Similarity	0.8515	NPC185
High Similarity	0.8511	NPC475806
High Similarity	0.8511	NPC473998
High Similarity	0.8511	NPC63748
High Similarity	0.8511	NPC99380
Intermediate Similarity	0.8495	NPC477943
Intermediate Similarity	0.8495	NPC473999
Intermediate Similarity	0.8495	NPC326627
Intermediate Similarity	0.8495	NPC186688
Intermediate Similarity	0.8495	NPC309603
Intermediate Similarity	0.8495	NPC310010
Intermediate Similarity	0.8485	NPC87351
Intermediate Similarity	0.8478	NPC93778
Intermediate Similarity	0.8478	NPC141292
Intermediate Similarity	0.8469	NPC15390
Intermediate Similarity	0.8462	NPC469948
Intermediate Similarity	0.8454	NPC43747
Intermediate Similarity	0.8438	NPC317586
Intermediate Similarity	0.8438	NPC473170
Intermediate Similarity	0.8438	NPC470016
Intermediate Similarity	0.8421	NPC472930
Intermediate Similarity	0.8421	NPC134826
Intermediate Similarity	0.8421	NPC474807
Intermediate Similarity	0.8404	NPC48010
Intermediate Similarity	0.84	NPC249187
Intermediate Similarity	0.84	NPC247957
Intermediate Similarity	0.8387	NPC53911
Intermediate Similarity	0.8387	NPC292491
Intermediate Similarity	0.8387	NPC471724
Intermediate Similarity	0.8387	NPC310752
Intermediate Similarity	0.8387	NPC474677
Intermediate Similarity	0.837	NPC222613
Intermediate Similarity	0.837	NPC475022
Intermediate Similarity	0.837	NPC118648
Intermediate Similarity	0.837	NPC94666
Intermediate Similarity	0.8367	NPC103051
Intermediate Similarity	0.8367	NPC147954
Intermediate Similarity	0.8352	NPC33913
Intermediate Similarity	0.8352	NPC473246
Intermediate Similarity	0.8352	NPC59453
Intermediate Similarity	0.8352	NPC329043
Intermediate Similarity	0.8352	NPC58841
Intermediate Similarity	0.8352	NPC161423
Intermediate Similarity	0.8352	NPC227064
Intermediate Similarity	0.8352	NPC321187
Intermediate Similarity	0.8352	NPC146683
Intermediate Similarity	0.8352	NPC472265
Intermediate Similarity	0.8352	NPC221758
Intermediate Similarity	0.8351	NPC49371
Intermediate Similarity	0.8333	NPC23170
Intermediate Similarity	0.8333	NPC475294
Intermediate Similarity	0.8333	NPC472925
Intermediate Similarity	0.8333	NPC151519
Intermediate Similarity	0.8333	NPC299100
Intermediate Similarity	0.8333	NPC48362
Intermediate Similarity	0.8317	NPC235889
Intermediate Similarity	0.8317	NPC137657
Intermediate Similarity	0.8316	NPC131872
Intermediate Similarity	0.8316	NPC19114
Intermediate Similarity	0.8316	NPC472978
Intermediate Similarity	0.8315	NPC472478
Intermediate Similarity	0.83	NPC473424
Intermediate Similarity	0.83	NPC477915
Intermediate Similarity	0.8298	NPC268406
Intermediate Similarity	0.8298	NPC76879
Intermediate Similarity	0.8298	NPC475921
Intermediate Similarity	0.8298	NPC474704
Intermediate Similarity	0.8298	NPC32830
Intermediate Similarity	0.8298	NPC472973
Intermediate Similarity	0.8298	NPC26959
Intermediate Similarity	0.8286	NPC71348
Intermediate Similarity	0.8283	NPC112167
Intermediate Similarity	0.8283	NPC474720
Intermediate Similarity	0.828	NPC142361
Intermediate Similarity	0.828	NPC136548
Intermediate Similarity	0.828	NPC153604
Intermediate Similarity	0.828	NPC174619
Intermediate Similarity	0.828	NPC474684
Intermediate Similarity	0.8265	NPC190554
Intermediate Similarity	0.8261	NPC197823
Intermediate Similarity	0.8252	NPC295244
Intermediate Similarity	0.8247	NPC180950
Intermediate Similarity	0.8247	NPC474602
Intermediate Similarity	0.8247	NPC271195
Intermediate Similarity	0.8242	NPC476082
Intermediate Similarity	0.8242	NPC278648
Intermediate Similarity	0.8242	NPC118800
Intermediate Similarity	0.8242	NPC64600
Intermediate Similarity	0.8235	NPC257353
Intermediate Similarity	0.8235	NPC181265
Intermediate Similarity	0.8229	NPC233118
Intermediate Similarity	0.8229	NPC477855
Intermediate Similarity	0.8229	NPC474736
Intermediate Similarity	0.8229	NPC109305
Intermediate Similarity	0.8218	NPC191892
Intermediate Similarity	0.8218	NPC111323
Intermediate Similarity	0.82	NPC302537
Intermediate Similarity	0.82	NPC476240
Intermediate Similarity	0.82	NPC224720
Intermediate Similarity	0.82	NPC476223
Intermediate Similarity	0.82	NPC81530
Intermediate Similarity	0.82	NPC163372
Intermediate Similarity	0.8191	NPC193360
Intermediate Similarity	0.8191	NPC474925
Intermediate Similarity	0.8182	NPC191565
Intermediate Similarity	0.8172	NPC34190
Intermediate Similarity	0.8172	NPC94755
Intermediate Similarity	0.8163	NPC117133
Intermediate Similarity	0.8163	NPC471463
Intermediate Similarity	0.8163	NPC5532
Intermediate Similarity	0.8163	NPC477853
Intermediate Similarity	0.8163	NPC61369
Intermediate Similarity	0.8163	NPC469545
Intermediate Similarity	0.8163	NPC250757
Intermediate Similarity	0.8163	NPC301534
Intermediate Similarity	0.8152	NPC82902
Intermediate Similarity	0.8152	NPC144258
Intermediate Similarity	0.8144	NPC473172
Intermediate Similarity	0.8144	NPC472977
Intermediate Similarity	0.8144	NPC472976
Intermediate Similarity	0.8144	NPC474690
Intermediate Similarity	0.8137	NPC209502
Intermediate Similarity	0.8137	NPC72255
Intermediate Similarity	0.8137	NPC204833
Intermediate Similarity	0.8132	NPC103486
Intermediate Similarity	0.8125	NPC233116
Intermediate Similarity	0.8125	NPC472975
Intermediate Similarity	0.8125	NPC86266
Intermediate Similarity	0.8125	NPC212301
Intermediate Similarity	0.8125	NPC110657
Intermediate Similarity	0.8125	NPC155304
Intermediate Similarity	0.8125	NPC189520
Intermediate Similarity	0.8119	NPC308726
Intermediate Similarity	0.8119	NPC136289
Intermediate Similarity	0.8119	NPC119601
Intermediate Similarity	0.8111	NPC476809
Intermediate Similarity	0.8111	NPC164999
Intermediate Similarity	0.8105	NPC123912
Intermediate Similarity	0.81	NPC110149
Intermediate Similarity	0.81	NPC157787
Intermediate Similarity	0.81	NPC316964

Drug Structure

NPD5220 OpenBabel08211706322D 29 32 0 0 1 0 0 0 0 0999 V2000 5.0835 1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 -1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 3.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 1.4582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6835 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5270 0.4863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -1.4589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8424 1.4583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3694 2.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 1.9445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8423 0.4863 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 2.5270 1.4583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8423 -2.4668 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 4.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 -1.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 1.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 3.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 4.8169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 2.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 11 1 1 1 0 0 0 11 19 1 0 0 0 0 12 25 2 0 0 0 0 13 8 1 6 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 1 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 23 1 6 0 0 0 17 20 1 0 0 0 0 17 26 1 1 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 22 1 1 0 0 0 20 21 1 1 0 0 0 21 2 1 1 0 0 0 22 3 1 1 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002110
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	22793235
ChEBI
CAS Number

Drug Properties

Molecular Weight	376.20
ALogP	-0.2057
MLogP	3.33
XLogP	2.398
HDA	4
HBD	2
Rotatable Bonds	8
TPSA	74.6
RO5 Violation	0