NPASS drugs

Drug Information

Drug ID:	NPD4754
Drug Name:	Tixocortol
Molecular Formula:	C21H30O4S
Canonical SMILES:	SCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Standard InCHIKey:	YWDBSCORAARPPF-VWUMJDOOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4754

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	125
0.1-0.2	868
0.2-0.3	3674
0.3-0.4	8755
0.4-0.5	7913
0.5-0.6	4339
0.6-0.7	3930
0.7-0.8	1164
0.8-0.85	111
0.85-0.9	9
0.9-0.95	2
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	0.9271	NPC18509
High Similarity	0.9082	NPC144956
High Similarity	0.8947	NPC168027
High Similarity	0.8947	NPC185936
High Similarity	0.8632	NPC328539
High Similarity	0.8586	NPC192428
High Similarity	0.8571	NPC111015
High Similarity	0.8558	NPC44063
High Similarity	0.8542	NPC310010
High Similarity	0.8542	NPC326627
High Similarity	0.8515	NPC15390
Intermediate Similarity	0.8469	NPC475255
Intermediate Similarity	0.8421	NPC327115
Intermediate Similarity	0.84	NPC49371
Intermediate Similarity	0.8396	NPC2766
Intermediate Similarity	0.8384	NPC196485
Intermediate Similarity	0.8384	NPC245972
Intermediate Similarity	0.8351	NPC477943
Intermediate Similarity	0.8351	NPC474245
Intermediate Similarity	0.8351	NPC76879
Intermediate Similarity	0.8351	NPC275740
Intermediate Similarity	0.8351	NPC86319
Intermediate Similarity	0.835	NPC477915
Intermediate Similarity	0.8333	NPC154072
Intermediate Similarity	0.8318	NPC235077
Intermediate Similarity	0.8317	NPC190554
Intermediate Similarity	0.8286	NPC50692
Intermediate Similarity	0.8286	NPC49958
Intermediate Similarity	0.8286	NPC260268
Intermediate Similarity	0.8286	NPC476027
Intermediate Similarity	0.8286	NPC302607
Intermediate Similarity	0.8286	NPC150531
Intermediate Similarity	0.8286	NPC152695
Intermediate Similarity	0.8286	NPC48733
Intermediate Similarity	0.8286	NPC202167
Intermediate Similarity	0.8286	NPC296945
Intermediate Similarity	0.8286	NPC85829
Intermediate Similarity	0.8286	NPC171137
Intermediate Similarity	0.8286	NPC214264
Intermediate Similarity	0.8286	NPC319077
Intermediate Similarity	0.8286	NPC97202
Intermediate Similarity	0.8283	NPC233118
Intermediate Similarity	0.8269	NPC191892
Intermediate Similarity	0.8269	NPC311612
Intermediate Similarity	0.8247	NPC131470
Intermediate Similarity	0.8247	NPC143767
Intermediate Similarity	0.8229	NPC20688
Intermediate Similarity	0.8224	NPC214644
Intermediate Similarity	0.8218	NPC305483
Intermediate Similarity	0.8218	NPC96859
Intermediate Similarity	0.8218	NPC328162
Intermediate Similarity	0.8218	NPC249954
Intermediate Similarity	0.8211	NPC329043
Intermediate Similarity	0.8211	NPC237712
Intermediate Similarity	0.8211	NPC58841
Intermediate Similarity	0.8211	NPC321187
Intermediate Similarity	0.8211	NPC161423
Intermediate Similarity	0.8211	NPC227064
Intermediate Similarity	0.8211	NPC144258
Intermediate Similarity	0.8208	NPC185
Intermediate Similarity	0.8208	NPC220229
Intermediate Similarity	0.8208	NPC475060
Intermediate Similarity	0.8208	NPC83744
Intermediate Similarity	0.819	NPC204833
Intermediate Similarity	0.819	NPC209502
Intermediate Similarity	0.819	NPC137657
Intermediate Similarity	0.8173	NPC473424
Intermediate Similarity	0.8173	NPC87351
Intermediate Similarity	0.8163	NPC31985
Intermediate Similarity	0.8163	NPC1015
Intermediate Similarity	0.8155	NPC474720
Intermediate Similarity	0.8144	NPC475740
Intermediate Similarity	0.8131	NPC329417
Intermediate Similarity	0.8131	NPC217201
Intermediate Similarity	0.8125	NPC470574
Intermediate Similarity	0.8125	NPC36350
Intermediate Similarity	0.8119	NPC472485
Intermediate Similarity	0.8119	NPC259286
Intermediate Similarity	0.8119	NPC473170
Intermediate Similarity	0.8113	NPC149047
Intermediate Similarity	0.8113	NPC257353
Intermediate Similarity	0.81	NPC12722
Intermediate Similarity	0.81	NPC470376
Intermediate Similarity	0.81	NPC470375
Intermediate Similarity	0.81	NPC69454
Intermediate Similarity	0.8095	NPC117185
Intermediate Similarity	0.8091	NPC73300
Intermediate Similarity	0.8091	NPC108721
Intermediate Similarity	0.8081	NPC183283
Intermediate Similarity	0.8081	NPC171441
Intermediate Similarity	0.8077	NPC302537
Intermediate Similarity	0.8077	NPC163372
Intermediate Similarity	0.8061	NPC471722
Intermediate Similarity	0.8058	NPC147954
Intermediate Similarity	0.8058	NPC114274
Intermediate Similarity	0.8056	NPC11710
Intermediate Similarity	0.8041	NPC51014
Intermediate Similarity	0.8041	NPC72133
Intermediate Similarity	0.8041	NPC474778
Intermediate Similarity	0.8041	NPC474733
Intermediate Similarity	0.8041	NPC31564
Intermediate Similarity	0.8041	NPC145879
Intermediate Similarity	0.8041	NPC474732
Intermediate Similarity	0.8039	NPC477853
Intermediate Similarity	0.8037	NPC477916
Intermediate Similarity	0.8037	NPC165873
Intermediate Similarity	0.8021	NPC82902
Intermediate Similarity	0.8021	NPC214043
Intermediate Similarity	0.8021	NPC85774
Intermediate Similarity	0.802	NPC8993
Intermediate Similarity	0.802	NPC166906
Intermediate Similarity	0.8019	NPC235889
Intermediate Similarity	0.8	NPC473998
Intermediate Similarity	0.8	NPC71348
Intermediate Similarity	0.8	NPC308726
Intermediate Similarity	0.8	NPC119601
Intermediate Similarity	0.8	NPC193347
Intermediate Similarity	0.8	NPC63748
Intermediate Similarity	0.8	NPC272746
Intermediate Similarity	0.8	NPC475806
Intermediate Similarity	0.8	NPC99380
Intermediate Similarity	0.8	NPC22388
Intermediate Similarity	0.7981	NPC83709
Intermediate Similarity	0.7981	NPC110149
Intermediate Similarity	0.798	NPC473999
Intermediate Similarity	0.798	NPC119416
Intermediate Similarity	0.798	NPC309603
Intermediate Similarity	0.798	NPC186688
Intermediate Similarity	0.798	NPC32830
Intermediate Similarity	0.7963	NPC94529
Intermediate Similarity	0.7961	NPC43747
Intermediate Similarity	0.7959	NPC317590
Intermediate Similarity	0.7959	NPC58063
Intermediate Similarity	0.7944	NPC181265
Intermediate Similarity	0.7944	NPC60681
Intermediate Similarity	0.7941	NPC470016
Intermediate Similarity	0.7941	NPC317586
Intermediate Similarity	0.7941	NPC280725
Intermediate Similarity	0.7941	NPC472932
Intermediate Similarity	0.7941	NPC271195
Intermediate Similarity	0.7938	NPC197823
Intermediate Similarity	0.7938	NPC474218
Intermediate Similarity	0.7938	NPC469948
Intermediate Similarity	0.7928	NPC194100
Intermediate Similarity	0.7925	NPC249187
Intermediate Similarity	0.7925	NPC111323
Intermediate Similarity	0.7925	NPC247957
Intermediate Similarity	0.7921	NPC109414
Intermediate Similarity	0.7921	NPC474807
Intermediate Similarity	0.7921	NPC472930
Intermediate Similarity	0.7917	NPC64600
Intermediate Similarity	0.7909	NPC43775
Intermediate Similarity	0.79	NPC85173
Intermediate Similarity	0.79	NPC191684
Intermediate Similarity	0.79	NPC320026
Intermediate Similarity	0.79	NPC126993
Intermediate Similarity	0.79	NPC48010
Intermediate Similarity	0.79	NPC129913
Intermediate Similarity	0.7885	NPC477854
Intermediate Similarity	0.7879	NPC193360
Intermediate Similarity	0.7879	NPC470417
Intermediate Similarity	0.7879	NPC471941
Intermediate Similarity	0.7879	NPC328313
Intermediate Similarity	0.7879	NPC53911
Intermediate Similarity	0.787	NPC58370
Intermediate Similarity	0.787	NPC43285
Intermediate Similarity	0.7864	NPC95565
Intermediate Similarity	0.7864	NPC173272
Intermediate Similarity	0.7857	NPC469994
Intermediate Similarity	0.785	NPC75531
Intermediate Similarity	0.785	NPC29705
Intermediate Similarity	0.785	NPC149124
Intermediate Similarity	0.785	NPC72255
Intermediate Similarity	0.7838	NPC207251
Intermediate Similarity	0.7835	NPC221758
Intermediate Similarity	0.7835	NPC473246
Intermediate Similarity	0.7835	NPC59453
Intermediate Similarity	0.783	NPC195290
Intermediate Similarity	0.783	NPC204450
Intermediate Similarity	0.783	NPC185530
Intermediate Similarity	0.7822	NPC23434
Intermediate Similarity	0.7822	NPC472978
Intermediate Similarity	0.7822	NPC155304
Intermediate Similarity	0.7822	NPC154101
Intermediate Similarity	0.7818	NPC76084
Intermediate Similarity	0.7818	NPC197428
Intermediate Similarity	0.7812	NPC48362
Intermediate Similarity	0.7812	NPC151519
Intermediate Similarity	0.781	NPC316964
Intermediate Similarity	0.78	NPC474704
Intermediate Similarity	0.78	NPC475921
Intermediate Similarity	0.78	NPC26959
Intermediate Similarity	0.78	NPC268406
Intermediate Similarity	0.78	NPC472973
Intermediate Similarity	0.78	NPC2983
Intermediate Similarity	0.7798	NPC177064
Intermediate Similarity	0.7798	NPC65941
Intermediate Similarity	0.7788	NPC270958
Intermediate Similarity	0.7788	NPC470834
Intermediate Similarity	0.7788	NPC108078

Drug Structure

NPD4754 OpenBabel08211705272D 29 32 0 0 1 0 0 0 0 0999 V2000 3.3772 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -1.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 -3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 -2.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -1.9485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8447 -1.4614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5329 -0.4867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -1.4609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3775 -1.9481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8444 -0.4872 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 5.9402 -3.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 0.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 2.2279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 0.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 19 1 0 0 0 0 13 22 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 6 0 0 0 16 18 1 0 0 0 0 16 23 1 6 0 0 0 17 24 2 0 0 0 0 18 19 1 6 0 0 0 19 1 1 6 0 0 0 20 21 1 1 0 0 0 21 17 1 6 0 0 0 21 25 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09091
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	63560
CAS Number	61951-99-3

Drug Properties

Molecular Weight	378.19
ALogP	-0.1503
MLogP	3.22
XLogP	1.305
HDA	4
HBD	2
Rotatable Bonds	7
TPSA	113.4
RO5 Violation	0