NPASS drugs

Drug Information

Drug ID:	NPD8039
Drug Name:	Vitamin A Palmitate
Molecular Formula:	C36H60O2
Canonical SMILES:	CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C
Standard InCHI:	InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+
Standard InCHIKey:	VYGQUTWHTHXGQB-FFHKNEKCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8039

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	105
0.1-0.2	645
0.2-0.3	3151
0.3-0.4	10115
0.4-0.5	7950
0.5-0.6	5743
0.6-0.7	2814
0.7-0.8	355
0.8-0.85	10
0.85-0.9	1
0.9-0.95	0
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	NPC228978
High Similarity	0.8551	NPC226066
Intermediate Similarity	0.8442	NPC158565
Intermediate Similarity	0.8312	NPC471220
Intermediate Similarity	0.8289	NPC27205
Intermediate Similarity	0.8286	NPC34883
Intermediate Similarity	0.8243	NPC257618
Intermediate Similarity	0.8095	NPC284561
Intermediate Similarity	0.8077	NPC4827
Intermediate Similarity	0.8026	NPC306928
Intermediate Similarity	0.8	NPC229584
Intermediate Similarity	0.8	NPC14203
Intermediate Similarity	0.7976	NPC24816
Intermediate Similarity	0.7975	NPC471299
Intermediate Similarity	0.7895	NPC470237
Intermediate Similarity	0.7895	NPC135703
Intermediate Similarity	0.7875	NPC195424
Intermediate Similarity	0.7821	NPC899
Intermediate Similarity	0.7821	NPC40353
Intermediate Similarity	0.7805	NPC193198
Intermediate Similarity	0.7792	NPC166797
Intermediate Similarity	0.7778	NPC474955
Intermediate Similarity	0.775	NPC327674
Intermediate Similarity	0.7738	NPC220478
Intermediate Similarity	0.7738	NPC198314
Intermediate Similarity	0.7722	NPC187568
Intermediate Similarity	0.7722	NPC41780
Intermediate Similarity	0.7711	NPC474359
Intermediate Similarity	0.7683	NPC268122
Intermediate Similarity	0.7683	NPC200513
Intermediate Similarity	0.7662	NPC276336
Intermediate Similarity	0.7647	NPC475678
Intermediate Similarity	0.7632	NPC475310
Intermediate Similarity	0.7632	NPC469660
Intermediate Similarity	0.7619	NPC189311
Intermediate Similarity	0.759	NPC118423
Intermediate Similarity	0.759	NPC222358
Intermediate Similarity	0.759	NPC22611
Intermediate Similarity	0.7586	NPC212679
Intermediate Similarity	0.7586	NPC220454
Intermediate Similarity	0.7586	NPC469372
Intermediate Similarity	0.7586	NPC469595
Intermediate Similarity	0.7561	NPC327002
Intermediate Similarity	0.7561	NPC40228
Intermediate Similarity	0.7558	NPC97884
Intermediate Similarity	0.7558	NPC477128
Intermediate Similarity	0.7558	NPC472302
Intermediate Similarity	0.7558	NPC472220
Intermediate Similarity	0.7534	NPC329698
Intermediate Similarity	0.7531	NPC469690
Intermediate Similarity	0.7531	NPC150646
Intermediate Similarity	0.7528	NPC477130
Intermediate Similarity	0.7528	NPC38830
Intermediate Similarity	0.7528	NPC477129
Intermediate Similarity	0.75	NPC475100
Intermediate Similarity	0.75	NPC14575
Intermediate Similarity	0.75	NPC149869
Intermediate Similarity	0.75	NPC31086
Intermediate Similarity	0.75	NPC316500
Intermediate Similarity	0.75	NPC196487
Intermediate Similarity	0.7473	NPC110937
Intermediate Similarity	0.747	NPC94200
Intermediate Similarity	0.747	NPC178676
Intermediate Similarity	0.7468	NPC65650
Intermediate Similarity	0.7468	NPC476844
Intermediate Similarity	0.7444	NPC295347
Intermediate Similarity	0.7442	NPC312561
Intermediate Similarity	0.7442	NPC477228
Intermediate Similarity	0.7439	NPC268827
Intermediate Similarity	0.7436	NPC476489
Intermediate Similarity	0.7436	NPC222244
Intermediate Similarity	0.7436	NPC16349
Intermediate Similarity	0.7436	NPC476490
Intermediate Similarity	0.7416	NPC169343
Intermediate Similarity	0.7412	NPC471300
Intermediate Similarity	0.7412	NPC106416
Intermediate Similarity	0.7412	NPC76333
Intermediate Similarity	0.7412	NPC470048
Intermediate Similarity	0.7412	NPC86316
Intermediate Similarity	0.7412	NPC474369
Intermediate Similarity	0.7412	NPC65661
Intermediate Similarity	0.7412	NPC474860
Intermediate Similarity	0.7407	NPC474005
Intermediate Similarity	0.7407	NPC474341
Intermediate Similarity	0.7407	NPC239098
Intermediate Similarity	0.7397	NPC155849
Intermediate Similarity	0.7391	NPC10316
Intermediate Similarity	0.7391	NPC128061
Intermediate Similarity	0.7391	NPC228473
Intermediate Similarity	0.7391	NPC200845
Intermediate Similarity	0.7391	NPC28779
Intermediate Similarity	0.7391	NPC223677
Intermediate Similarity	0.7386	NPC159748
Intermediate Similarity	0.7386	NPC101651
Intermediate Similarity	0.7381	NPC475989
Intermediate Similarity	0.7381	NPC170377
Intermediate Similarity	0.7375	NPC239127
Intermediate Similarity	0.7375	NPC41017
Intermediate Similarity	0.7375	NPC474447
Intermediate Similarity	0.7375	NPC110461
Intermediate Similarity	0.7375	NPC473223
Intermediate Similarity	0.7375	NPC12740
Intermediate Similarity	0.7368	NPC218477
Intermediate Similarity	0.7363	NPC311166
Intermediate Similarity	0.7361	NPC45097
Intermediate Similarity	0.7356	NPC226863
Intermediate Similarity	0.7349	NPC475481
Intermediate Similarity	0.7349	NPC79277
Intermediate Similarity	0.7349	NPC42470
Intermediate Similarity	0.7342	NPC3753
Intermediate Similarity	0.7342	NPC301065
Intermediate Similarity	0.7342	NPC237591
Intermediate Similarity	0.7342	NPC213223
Intermediate Similarity	0.7342	NPC474551
Intermediate Similarity	0.7342	NPC140287
Intermediate Similarity	0.7326	NPC264127
Intermediate Similarity	0.7326	NPC316426
Intermediate Similarity	0.7326	NPC116575
Intermediate Similarity	0.7326	NPC234038
Intermediate Similarity	0.7326	NPC315395
Intermediate Similarity	0.7326	NPC168248
Intermediate Similarity	0.7317	NPC469620
Intermediate Similarity	0.7317	NPC242767
Intermediate Similarity	0.7317	NPC264227
Intermediate Similarity	0.7317	NPC63649
Intermediate Similarity	0.7317	NPC472965
Intermediate Similarity	0.7308	NPC129665
Intermediate Similarity	0.7308	NPC163003
Intermediate Similarity	0.7308	NPC160817
Intermediate Similarity	0.7303	NPC472705
Intermediate Similarity	0.7303	NPC473944
Intermediate Similarity	0.7294	NPC312660
Intermediate Similarity	0.7294	NPC139566
Intermediate Similarity	0.7286	NPC96663
Intermediate Similarity	0.7284	NPC316324
Intermediate Similarity	0.7284	NPC180290
Intermediate Similarity	0.7284	NPC107668
Intermediate Similarity	0.7284	NPC54996
Intermediate Similarity	0.7283	NPC208094
Intermediate Similarity	0.7283	NPC202705
Intermediate Similarity	0.7273	NPC475049
Intermediate Similarity	0.7273	NPC173042
Intermediate Similarity	0.7273	NPC5509
Intermediate Similarity	0.7273	NPC174342
Intermediate Similarity	0.7273	NPC199557
Intermediate Similarity	0.7262	NPC324170
Intermediate Similarity	0.7262	NPC186276
Intermediate Similarity	0.7262	NPC296367
Intermediate Similarity	0.7253	NPC293052
Intermediate Similarity	0.7253	NPC209355
Intermediate Similarity	0.725	NPC244166
Intermediate Similarity	0.725	NPC329826
Intermediate Similarity	0.725	NPC255060
Intermediate Similarity	0.725	NPC469414
Intermediate Similarity	0.7241	NPC181327
Intermediate Similarity	0.7241	NPC86005
Intermediate Similarity	0.7241	NPC125925
Intermediate Similarity	0.7241	NPC478144
Intermediate Similarity	0.7241	NPC171722
Intermediate Similarity	0.7241	NPC478145
Intermediate Similarity	0.7237	NPC472266
Intermediate Similarity	0.7237	NPC254886
Intermediate Similarity	0.7234	NPC168319
Intermediate Similarity	0.7234	NPC194028
Intermediate Similarity	0.7229	NPC233332
Intermediate Similarity	0.7229	NPC474510
Intermediate Similarity	0.7229	NPC160582
Intermediate Similarity	0.7222	NPC476598
Intermediate Similarity	0.7222	NPC476597
Intermediate Similarity	0.7215	NPC474543
Intermediate Similarity	0.7215	NPC238425
Intermediate Similarity	0.7215	NPC472018
Intermediate Similarity	0.7215	NPC474705
Intermediate Similarity	0.7209	NPC110405
Intermediate Similarity	0.7209	NPC177932
Intermediate Similarity	0.7209	NPC99395
Intermediate Similarity	0.7209	NPC197903
Intermediate Similarity	0.7195	NPC169095
Intermediate Similarity	0.7195	NPC321514
Intermediate Similarity	0.7195	NPC128276
Intermediate Similarity	0.7195	NPC179028
Intermediate Similarity	0.7195	NPC184737
Intermediate Similarity	0.7195	NPC35574
Intermediate Similarity	0.7191	NPC232426
Intermediate Similarity	0.7191	NPC281942
Intermediate Similarity	0.7191	NPC198818
Intermediate Similarity	0.7191	NPC51653
Intermediate Similarity	0.7191	NPC471818
Intermediate Similarity	0.7188	NPC473175
Intermediate Similarity	0.7179	NPC69462
Intermediate Similarity	0.7179	NPC64234
Intermediate Similarity	0.7179	NPC37929
Intermediate Similarity	0.7176	NPC474809
Intermediate Similarity	0.7176	NPC474193
Intermediate Similarity	0.7176	NPC470046
Intermediate Similarity	0.7176	NPC12283
Intermediate Similarity	0.7176	NPC16488
Intermediate Similarity	0.7176	NPC474976
Intermediate Similarity	0.7176	NPC474790
Intermediate Similarity	0.7176	NPC470047

Drug Structure

NPD8039 OpenBabel08211712032D 38 38 0 0 0 0 0 0 0 0999 V2000 -10.3923 19.0000 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 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 19.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 14.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 -1.7321 4.0000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -3.4641 7.0000 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 -4.3301 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 0.8660 1.5000 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 -3.4641 9.0000 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 -2.5981 8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 5 36 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 22 31 2 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 35 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 34 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 36 1 0 0 0 0 30 38 1 0 0 0 0 33 34 2 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 35 38 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	524.46
ALogP	0.4962
MLogP	5.2
XLogP	14.548
HDA	2
HBD	0
Rotatable Bonds	27
TPSA	26.3
RO5 Violation	2