NPASS drugs

Drug Information

Drug ID:	NPD4246
Drug Name:
Molecular Formula:	C20H32O3
Canonical SMILES:	CCCCC[C@@H](/C=C/C=CC/C=CC/C=CCCCC(=O)O)O
Standard InCHI:	InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
Standard InCHIKey:	JSFATNQSLKRBCI-VAEKSGALSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4246

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	61
0.1-0.2	846
0.2-0.3	5024
0.3-0.4	13042
0.4-0.5	7006
0.5-0.6	3722
0.6-0.7	941
0.7-0.8	207
0.8-0.85	24
0.85-0.9	9
0.9-0.95	7
0.95-1	1

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	NPC327112
High Similarity	0.9333	NPC245947
High Similarity	0.9333	NPC255863
High Similarity	0.9333	NPC136164
High Similarity	0.931	NPC328311
High Similarity	0.9138	NPC322002
High Similarity	0.9016	NPC323045
High Similarity	0.9016	NPC317881
High Similarity	0.8814	NPC329249
High Similarity	0.873	NPC49863
High Similarity	0.871	NPC318420
High Similarity	0.871	NPC326268
High Similarity	0.8571	NPC328653
High Similarity	0.8548	NPC470320
High Similarity	0.8525	NPC113293
High Similarity	0.85	NPC318306
High Similarity	0.85	NPC322186
Intermediate Similarity	0.8462	NPC236208
Intermediate Similarity	0.8462	NPC143396
Intermediate Similarity	0.8438	NPC99619
Intermediate Similarity	0.8438	NPC26500
Intermediate Similarity	0.8413	NPC320642
Intermediate Similarity	0.8413	NPC323477
Intermediate Similarity	0.8361	NPC243532
Intermediate Similarity	0.8358	NPC325627
Intermediate Similarity	0.8305	NPC324224
Intermediate Similarity	0.8305	NPC472808
Intermediate Similarity	0.8254	NPC226592
Intermediate Similarity	0.8235	NPC227396
Intermediate Similarity	0.8226	NPC477829
Intermediate Similarity	0.8226	NPC321838
Intermediate Similarity	0.8226	NPC201939
Intermediate Similarity	0.8167	NPC44542
Intermediate Similarity	0.8167	NPC323436
Intermediate Similarity	0.8125	NPC476654
Intermediate Similarity	0.8125	NPC476657
Intermediate Similarity	0.8125	NPC476655
Intermediate Similarity	0.8116	NPC260396
Intermediate Similarity	0.8	NPC476659
Intermediate Similarity	0.8	NPC476656
Intermediate Similarity	0.8	NPC18951
Intermediate Similarity	0.7966	NPC137538
Intermediate Similarity	0.7966	NPC110732
Intermediate Similarity	0.7937	NPC328776
Intermediate Similarity	0.7937	NPC320305
Intermediate Similarity	0.7937	NPC475984
Intermediate Similarity	0.7931	NPC92114
Intermediate Similarity	0.791	NPC470436
Intermediate Similarity	0.7903	NPC222852
Intermediate Similarity	0.7895	NPC59051
Intermediate Similarity	0.7879	NPC478097
Intermediate Similarity	0.7879	NPC25298
Intermediate Similarity	0.7869	NPC323498
Intermediate Similarity	0.7869	NPC211752
Intermediate Similarity	0.7869	NPC472445
Intermediate Similarity	0.7869	NPC323597
Intermediate Similarity	0.7857	NPC91495
Intermediate Similarity	0.7833	NPC52264
Intermediate Similarity	0.7812	NPC470965
Intermediate Similarity	0.7812	NPC29697
Intermediate Similarity	0.7797	NPC70387
Intermediate Similarity	0.7797	NPC321062
Intermediate Similarity	0.7797	NPC61177
Intermediate Similarity	0.7797	NPC217188
Intermediate Similarity	0.7794	NPC476037
Intermediate Similarity	0.7794	NPC476660
Intermediate Similarity	0.7778	NPC321919
Intermediate Similarity	0.7778	NPC81896
Intermediate Similarity	0.7759	NPC59408
Intermediate Similarity	0.7759	NPC71053
Intermediate Similarity	0.7727	NPC146811
Intermediate Similarity	0.7719	NPC5413
Intermediate Similarity	0.7719	NPC149821
Intermediate Similarity	0.7705	NPC325977
Intermediate Similarity	0.7705	NPC477201
Intermediate Similarity	0.7705	NPC327388
Intermediate Similarity	0.7692	NPC68343
Intermediate Similarity	0.7692	NPC328089
Intermediate Similarity	0.7692	NPC476658
Intermediate Similarity	0.7681	NPC319163
Intermediate Similarity	0.7681	NPC67076
Intermediate Similarity	0.7667	NPC290563
Intermediate Similarity	0.7667	NPC85813
Intermediate Similarity	0.7667	NPC88966
Intermediate Similarity	0.7667	NPC25417
Intermediate Similarity	0.7667	NPC261831
Intermediate Similarity	0.7667	NPC322461
Intermediate Similarity	0.7667	NPC424
Intermediate Similarity	0.7667	NPC6095
Intermediate Similarity	0.7667	NPC154245
Intermediate Similarity	0.7667	NPC32467
Intermediate Similarity	0.7667	NPC87564
Intermediate Similarity	0.7667	NPC281972
Intermediate Similarity	0.7656	NPC325929
Intermediate Similarity	0.7656	NPC271282
Intermediate Similarity	0.7656	NPC66460
Intermediate Similarity	0.7647	NPC130618
Intermediate Similarity	0.7647	NPC473772
Intermediate Similarity	0.7612	NPC104537
Intermediate Similarity	0.7612	NPC127091
Intermediate Similarity	0.7612	NPC22101
Intermediate Similarity	0.7612	NPC148192
Intermediate Similarity	0.7612	NPC330426
Intermediate Similarity	0.7612	NPC478100
Intermediate Similarity	0.7612	NPC271921
Intermediate Similarity	0.7581	NPC225929
Intermediate Similarity	0.7576	NPC478099
Intermediate Similarity	0.7576	NPC478098
Intermediate Similarity	0.7571	NPC470435
Intermediate Similarity	0.7571	NPC284006
Intermediate Similarity	0.7571	NPC329890
Intermediate Similarity	0.7544	NPC207292
Intermediate Similarity	0.7541	NPC474513
Intermediate Similarity	0.7541	NPC470963
Intermediate Similarity	0.7541	NPC146551
Intermediate Similarity	0.7541	NPC152668
Intermediate Similarity	0.7541	NPC317899
Intermediate Similarity	0.7541	NPC228473
Intermediate Similarity	0.7536	NPC476012
Intermediate Similarity	0.7534	NPC182292
Intermediate Similarity	0.75	NPC48218
Intermediate Similarity	0.75	NPC251042
Intermediate Similarity	0.75	NPC294548
Intermediate Similarity	0.75	NPC474496
Intermediate Similarity	0.75	NPC141481
Intermediate Similarity	0.75	NPC117572
Intermediate Similarity	0.75	NPC36061
Intermediate Similarity	0.75	NPC324981
Intermediate Similarity	0.75	NPC474823
Intermediate Similarity	0.75	NPC284224
Intermediate Similarity	0.75	NPC1813
Intermediate Similarity	0.75	NPC473559
Intermediate Similarity	0.75	NPC139029
Intermediate Similarity	0.75	NPC122521
Intermediate Similarity	0.75	NPC174447
Intermediate Similarity	0.75	NPC279537
Intermediate Similarity	0.7465	NPC474321
Intermediate Similarity	0.7465	NPC92558
Intermediate Similarity	0.7463	NPC478101
Intermediate Similarity	0.7458	NPC474495
Intermediate Similarity	0.7458	NPC473672
Intermediate Similarity	0.7429	NPC293114
Intermediate Similarity	0.7419	NPC470964
Intermediate Similarity	0.7419	NPC311648
Intermediate Similarity	0.7391	NPC475004
Intermediate Similarity	0.7385	NPC26810
Intermediate Similarity	0.7385	NPC40082
Intermediate Similarity	0.7377	NPC49059
Intermediate Similarity	0.7377	NPC256209
Intermediate Similarity	0.7353	NPC473829
Intermediate Similarity	0.7353	NPC475443
Intermediate Similarity	0.7344	NPC329550
Intermediate Similarity	0.7344	NPC274927
Intermediate Similarity	0.7344	NPC106851
Intermediate Similarity	0.7333	NPC281245
Intermediate Similarity	0.7324	NPC329914
Intermediate Similarity	0.7302	NPC594
Intermediate Similarity	0.7302	NPC212730
Intermediate Similarity	0.7302	NPC48968
Intermediate Similarity	0.7302	NPC265551
Intermediate Similarity	0.7297	NPC27949
Intermediate Similarity	0.7297	NPC127526
Intermediate Similarity	0.7297	NPC323249
Intermediate Similarity	0.7297	NPC192006
Intermediate Similarity	0.7297	NPC39547
Intermediate Similarity	0.7297	NPC260814
Intermediate Similarity	0.7288	NPC291437
Intermediate Similarity	0.7288	NPC328784
Intermediate Similarity	0.7286	NPC329904
Intermediate Similarity	0.7286	NPC42526
Intermediate Similarity	0.7286	NPC473361
Intermediate Similarity	0.726	NPC188860
Intermediate Similarity	0.7258	NPC223677
Intermediate Similarity	0.7258	NPC128061
Intermediate Similarity	0.7258	NPC200845
Intermediate Similarity	0.7258	NPC477726
Intermediate Similarity	0.7258	NPC473863
Intermediate Similarity	0.7258	NPC28779
Intermediate Similarity	0.7258	NPC274290
Intermediate Similarity	0.7258	NPC473910
Intermediate Similarity	0.7258	NPC473896
Intermediate Similarity	0.7258	NPC477725
Intermediate Similarity	0.7258	NPC473721
Intermediate Similarity	0.7258	NPC473725
Intermediate Similarity	0.7258	NPC475353
Intermediate Similarity	0.7258	NPC10316
Intermediate Similarity	0.7258	NPC473735
Intermediate Similarity	0.7246	NPC273508
Intermediate Similarity	0.7246	NPC209327
Intermediate Similarity	0.7231	NPC471278
Intermediate Similarity	0.7213	NPC34577
Intermediate Similarity	0.7213	NPC139545
Intermediate Similarity	0.7213	NPC39633
Intermediate Similarity	0.7213	NPC309606
Intermediate Similarity	0.7206	NPC308294
Intermediate Similarity	0.7206	NPC142423
Intermediate Similarity	0.72	NPC201225
Intermediate Similarity	0.72	NPC321728
Intermediate Similarity	0.7188	NPC469373
Intermediate Similarity	0.7188	NPC34416

Drug Structure

NPD4246 OpenBabel08211704332D 25 24 0 0 1 0 0 0 0 0999 V2000 3.4641 -4.0000 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 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 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 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 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 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 1 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 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 16 1 6 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008421
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5280724
ChEBI
CAS Number

Drug Properties

Molecular Weight	320.24
ALogP	0.1472
MLogP	3.33
XLogP	6.413
HDA	3
HBD	2
Rotatable Bonds	17
TPSA	57.53
RO5 Violation	2