NPASS drugs

Drug Information

Drug ID:	NPD3134
Drug Name:	Octinoxate
Molecular Formula:	C18H26O3
Canonical SMILES:	CCCCC(COC(=O)/C=C/c1ccc(cc1)OC)CC
Standard InCHI:	InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
Standard InCHIKey:	YBGZDTIWKVFICR-JLHYYAGUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3134

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	157
0.1-0.2	1089
0.2-0.3	2728
0.3-0.4	7667
0.4-0.5	5627
0.5-0.6	5273
0.6-0.7	6857
0.7-0.8	1334
0.8-0.85	117
0.85-0.9	28
0.9-0.95	7
0.95-1	6

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	NPC326447
High Similarity	0.97	NPC157473
High Similarity	0.97	NPC151530
High Similarity	0.9694	NPC179686
High Similarity	0.96	NPC176971
High Similarity	0.95	NPC128730
High Similarity	0.9208	NPC109637
High Similarity	0.9208	NPC2518
High Similarity	0.9118	NPC473855
High Similarity	0.91	NPC13755
High Similarity	0.9091	NPC175298
High Similarity	0.9048	NPC473809
High Similarity	0.902	NPC283546
High Similarity	0.8932	NPC473393
High Similarity	0.8932	NPC238115
High Similarity	0.8911	NPC107101
High Similarity	0.8824	NPC307425
High Similarity	0.875	NPC227255
High Similarity	0.875	NPC288760
High Similarity	0.8739	NPC277460
High Similarity	0.8739	NPC293424
High Similarity	0.8738	NPC304638
High Similarity	0.8704	NPC199462
High Similarity	0.8679	NPC291837
High Similarity	0.8641	NPC84325
High Similarity	0.8627	NPC471576
High Similarity	0.86	NPC471581
High Similarity	0.8596	NPC114845
High Similarity	0.8585	NPC260952
High Similarity	0.8571	NPC99886
High Similarity	0.8571	NPC8002
High Similarity	0.8571	NPC177844
High Similarity	0.8571	NPC259134
High Similarity	0.8558	NPC192596
High Similarity	0.8544	NPC253746
High Similarity	0.8519	NPC231251
High Similarity	0.8519	NPC25067
High Similarity	0.8519	NPC88868
High Similarity	0.8509	NPC180006
High Similarity	0.8509	NPC235190
High Similarity	0.8505	NPC206341
Intermediate Similarity	0.8496	NPC37858
Intermediate Similarity	0.8491	NPC1065
Intermediate Similarity	0.8485	NPC71853
Intermediate Similarity	0.8468	NPC296526
Intermediate Similarity	0.8462	NPC51633
Intermediate Similarity	0.8447	NPC171843
Intermediate Similarity	0.844	NPC139946
Intermediate Similarity	0.8435	NPC70752
Intermediate Similarity	0.8426	NPC149545
Intermediate Similarity	0.8407	NPC159916
Intermediate Similarity	0.84	NPC321956
Intermediate Similarity	0.8396	NPC470393
Intermediate Similarity	0.8396	NPC139891
Intermediate Similarity	0.8396	NPC127676
Intermediate Similarity	0.8378	NPC294941
Intermediate Similarity	0.8362	NPC288238
Intermediate Similarity	0.8349	NPC179309
Intermediate Similarity	0.8349	NPC183700
Intermediate Similarity	0.8348	NPC204466
Intermediate Similarity	0.8348	NPC163200
Intermediate Similarity	0.8348	NPC322569
Intermediate Similarity	0.8333	NPC98748
Intermediate Similarity	0.8333	NPC281356
Intermediate Similarity	0.8333	NPC69670
Intermediate Similarity	0.8319	NPC263754
Intermediate Similarity	0.8319	NPC183154
Intermediate Similarity	0.8304	NPC220540
Intermediate Similarity	0.8302	NPC38079
Intermediate Similarity	0.8302	NPC108875
Intermediate Similarity	0.8288	NPC90903
Intermediate Similarity	0.8273	NPC57879
Intermediate Similarity	0.8273	NPC245552
Intermediate Similarity	0.8269	NPC100870
Intermediate Similarity	0.8261	NPC202474
Intermediate Similarity	0.8257	NPC259554
Intermediate Similarity	0.8257	NPC234639
Intermediate Similarity	0.8246	NPC265547
Intermediate Similarity	0.8246	NPC124916
Intermediate Similarity	0.823	NPC470860
Intermediate Similarity	0.822	NPC221798
Intermediate Similarity	0.822	NPC60517
Intermediate Similarity	0.822	NPC146886
Intermediate Similarity	0.822	NPC27671
Intermediate Similarity	0.822	NPC20443
Intermediate Similarity	0.822	NPC246704
Intermediate Similarity	0.8214	NPC252004
Intermediate Similarity	0.8214	NPC87563
Intermediate Similarity	0.8214	NPC235250
Intermediate Similarity	0.8208	NPC298224
Intermediate Similarity	0.819	NPC471877
Intermediate Similarity	0.8182	NPC183648
Intermediate Similarity	0.8174	NPC298796
Intermediate Similarity	0.8174	NPC264976
Intermediate Similarity	0.8158	NPC217423
Intermediate Similarity	0.8158	NPC199209
Intermediate Similarity	0.8158	NPC45104
Intermediate Similarity	0.8158	NPC212643
Intermediate Similarity	0.8151	NPC289459
Intermediate Similarity	0.8142	NPC474967
Intermediate Similarity	0.8136	NPC273772
Intermediate Similarity	0.8136	NPC21238
Intermediate Similarity	0.8136	NPC109675
Intermediate Similarity	0.8131	NPC38209
Intermediate Similarity	0.8125	NPC109241
Intermediate Similarity	0.8125	NPC303522
Intermediate Similarity	0.8113	NPC94343
Intermediate Similarity	0.8108	NPC23332
Intermediate Similarity	0.8103	NPC193193
Intermediate Similarity	0.8103	NPC222175
Intermediate Similarity	0.8103	NPC31314
Intermediate Similarity	0.81	NPC173443
Intermediate Similarity	0.8091	NPC75272
Intermediate Similarity	0.8091	NPC471954
Intermediate Similarity	0.8087	NPC164706
Intermediate Similarity	0.8087	NPC272471
Intermediate Similarity	0.8087	NPC96705
Intermediate Similarity	0.8087	NPC107588
Intermediate Similarity	0.8087	NPC152306
Intermediate Similarity	0.8087	NPC70744
Intermediate Similarity	0.8087	NPC137537
Intermediate Similarity	0.8083	NPC127604
Intermediate Similarity	0.8083	NPC474476
Intermediate Similarity	0.8083	NPC213552
Intermediate Similarity	0.8083	NPC120225
Intermediate Similarity	0.8073	NPC258171
Intermediate Similarity	0.807	NPC268317
Intermediate Similarity	0.807	NPC19290
Intermediate Similarity	0.807	NPC128633
Intermediate Similarity	0.807	NPC33717
Intermediate Similarity	0.807	NPC281277
Intermediate Similarity	0.8067	NPC73413
Intermediate Similarity	0.8067	NPC201667
Intermediate Similarity	0.8058	NPC32977
Intermediate Similarity	0.8058	NPC81010
Intermediate Similarity	0.8053	NPC33749
Intermediate Similarity	0.8053	NPC328593
Intermediate Similarity	0.8053	NPC261453
Intermediate Similarity	0.8051	NPC248429
Intermediate Similarity	0.8051	NPC96286
Intermediate Similarity	0.8051	NPC69403
Intermediate Similarity	0.8051	NPC291189
Intermediate Similarity	0.8037	NPC305205
Intermediate Similarity	0.8036	NPC280760
Intermediate Similarity	0.8017	NPC234956
Intermediate Similarity	0.8017	NPC61779
Intermediate Similarity	0.8017	NPC121740
Intermediate Similarity	0.8017	NPC258567
Intermediate Similarity	0.8017	NPC224774
Intermediate Similarity	0.8	NPC471827
Intermediate Similarity	0.8	NPC469954
Intermediate Similarity	0.8	NPC470161
Intermediate Similarity	0.8	NPC471828
Intermediate Similarity	0.8	NPC280001
Intermediate Similarity	0.8	NPC185738
Intermediate Similarity	0.8	NPC27352
Intermediate Similarity	0.8	NPC122117
Intermediate Similarity	0.8	NPC201959
Intermediate Similarity	0.7983	NPC472518
Intermediate Similarity	0.7982	NPC113457
Intermediate Similarity	0.7982	NPC233669
Intermediate Similarity	0.7982	NPC188907
Intermediate Similarity	0.7982	NPC51345
Intermediate Similarity	0.7966	NPC193484
Intermediate Similarity	0.7965	NPC95381
Intermediate Similarity	0.7951	NPC2596
Intermediate Similarity	0.7951	NPC472519
Intermediate Similarity	0.7951	NPC469453
Intermediate Similarity	0.7951	NPC110313
Intermediate Similarity	0.7949	NPC2058
Intermediate Similarity	0.7946	NPC54626
Intermediate Similarity	0.7944	NPC300166
Intermediate Similarity	0.7944	NPC12714
Intermediate Similarity	0.7944	NPC310905
Intermediate Similarity	0.7941	NPC119631
Intermediate Similarity	0.7934	NPC475236
Intermediate Similarity	0.7931	NPC101503
Intermediate Similarity	0.7931	NPC309434
Intermediate Similarity	0.7931	NPC203124
Intermediate Similarity	0.7928	NPC474272
Intermediate Similarity	0.7928	NPC79543
Intermediate Similarity	0.7921	NPC220893
Intermediate Similarity	0.7917	NPC89630
Intermediate Similarity	0.7913	NPC111225
Intermediate Similarity	0.7903	NPC470976
Intermediate Similarity	0.7903	NPC470977
Intermediate Similarity	0.7903	NPC196979
Intermediate Similarity	0.7895	NPC114144
Intermediate Similarity	0.789	NPC8302
Intermediate Similarity	0.7886	NPC83062
Intermediate Similarity	0.7881	NPC267064
Intermediate Similarity	0.7881	NPC131868
Intermediate Similarity	0.7879	NPC58616
Intermediate Similarity	0.7876	NPC266116
Intermediate Similarity	0.7876	NPC165646
Intermediate Similarity	0.7869	NPC473993
Intermediate Similarity	0.7869	NPC194841
Intermediate Similarity	0.7863	NPC57501
Intermediate Similarity	0.7857	NPC46844
Intermediate Similarity	0.7857	NPC141068

Drug Structure

NPD3134 OpenBabel08211702562D 21 21 0 0 1 0 0 0 0 0999 V2000 -6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 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 -6.0622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 -2.5981 -1.5000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 21 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	290.19
ALogP	-0.5821
MLogP	3.11
XLogP	6.08
HDA	2
HBD	0
Rotatable Bonds	13
TPSA	35.53
RO5 Violation	1