NPASS drugs

Drug Information

Drug ID:	NPD8262
Drug Name:	Beta Carotene
Molecular Formula:	C40H56
Canonical SMILES:	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C
Standard InCHI:	"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+"
Standard InCHIKey:	OENHQHLEOONYIE-JLTXGRSLSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8262

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	166544
0.1-0.2	43072
0.2-0.3	1266
0.3-0.4	471
0.4-0.5	204
0.5-0.6	50
0.6-0.7	53
0.7-0.8	54
0.8-0.85	3
0.85-0.9	0
0.9-0.95	2
0.95-1	9

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC17810
High Similarity	1.0	NPC104168
High Similarity	1.0	NPC45489
High Similarity	1.0	NPC205394
High Similarity	1.0	NPC519835
High Similarity	1.0	NPC606095
High Similarity	1.0	NPC611666
High Similarity	0.9643	NPC67149
High Similarity	0.9643	NPC505989
High Similarity	0.9259	NPC327445
High Similarity	0.9259	NPC497002
Intermediate Similarity	0.8182	NPC506962
Intermediate Similarity	0.8182	NPC570331
Intermediate Similarity	0.8182	NPC582361
Intermediate Similarity	0.7941	NPC113289
Intermediate Similarity	0.7941	NPC106603
Intermediate Similarity	0.7941	NPC248404
Intermediate Similarity	0.7941	NPC495737
Intermediate Similarity	0.7941	NPC531201
Intermediate Similarity	0.7941	NPC531568
Intermediate Similarity	0.7941	NPC544207
Intermediate Similarity	0.7941	NPC547497
Intermediate Similarity	0.7941	NPC550993
Intermediate Similarity	0.7941	NPC553630
Intermediate Similarity	0.7941	NPC573796
Intermediate Similarity	0.7941	NPC578375
Intermediate Similarity	0.7941	NPC578984
Intermediate Similarity	0.7941	NPC582373
Intermediate Similarity	0.7879	NPC22019
Intermediate Similarity	0.7879	NPC281986
Intermediate Similarity	0.7879	NPC328240
Intermediate Similarity	0.7879	NPC608491
Intermediate Similarity	0.7714	NPC559834
Intermediate Similarity	0.7714	NPC573989
Intermediate Similarity	0.7647	NPC55412
Intermediate Similarity	0.7647	NPC249645
Intermediate Similarity	0.7647	NPC250034
Intermediate Similarity	0.7647	NPC319251
Intermediate Similarity	0.7647	NPC493679
Intermediate Similarity	0.7647	NPC611871
Intermediate Similarity	0.75	NPC268613
Intermediate Similarity	0.75	NPC267296
Intermediate Similarity	0.75	NPC497575
Intermediate Similarity	0.75	NPC500057
Intermediate Similarity	0.75	NPC509058
Intermediate Similarity	0.75	NPC590325
Intermediate Similarity	0.7297	NPC278430
Intermediate Similarity	0.7297	NPC164487
Intermediate Similarity	0.7297	NPC2660
Intermediate Similarity	0.7297	NPC117733
Intermediate Similarity	0.7297	NPC55681
Intermediate Similarity	0.7297	NPC510171
Intermediate Similarity	0.7297	NPC517816
Intermediate Similarity	0.7105	NPC44155
Intermediate Similarity	0.7105	NPC191407
Intermediate Similarity	0.7105	NPC298938
Intermediate Similarity	0.7105	NPC491728
Intermediate Similarity	0.7105	NPC507044
Intermediate Similarity	0.7105	NPC528116
Intermediate Similarity	0.7105	NPC529987
Intermediate Similarity	0.7105	NPC541670
Intermediate Similarity	0.7105	NPC546470
Intermediate Similarity	0.7105	NPC552756
Intermediate Similarity	0.7105	NPC558803
Intermediate Similarity	0.7105	NPC563107
Intermediate Similarity	0.7105	NPC563781
Intermediate Similarity	0.7105	NPC566804
Intermediate Similarity	0.7059	NPC540572
Remote Similarity	0.6923	NPC64381
Remote Similarity	0.6923	NPC279865
Remote Similarity	0.6923	NPC325939
Remote Similarity	0.6923	NPC20537
Remote Similarity	0.6923	NPC294038
Remote Similarity	0.6923	NPC499012
Remote Similarity	0.6923	NPC506423
Remote Similarity	0.6923	NPC573148
Remote Similarity	0.6757	NPC567686
Remote Similarity	0.675	NPC254886
Remote Similarity	0.675	NPC284192
Remote Similarity	0.675	NPC512116
Remote Similarity	0.675	NPC512807
Remote Similarity	0.675	NPC516698
Remote Similarity	0.675	NPC521055
Remote Similarity	0.675	NPC526701
Remote Similarity	0.675	NPC529782
Remote Similarity	0.675	NPC584261
Remote Similarity	0.675	NPC596521
Remote Similarity	0.675	NPC598418
Remote Similarity	0.6579	NPC317176
Remote Similarity	0.6579	NPC204433
Remote Similarity	0.6579	NPC494143
Remote Similarity	0.65	NPC226066
Remote Similarity	0.65	NPC564400
Remote Similarity	0.65	NPC611615
Remote Similarity	0.6429	NPC516537
Remote Similarity	0.641	NPC329416
Remote Similarity	0.641	NPC317025
Remote Similarity	0.641	NPC326645
Remote Similarity	0.641	NPC317177
Remote Similarity	0.641	NPC607228
Remote Similarity	0.641	NPC608474
Remote Similarity	0.641	NPC611716
Remote Similarity	0.641	NPC611761
Remote Similarity	0.6316	NPC16656
Remote Similarity	0.6286	NPC568492
Remote Similarity	0.6279	NPC141403
Remote Similarity	0.6279	NPC75236
Remote Similarity	0.6279	NPC2584
Remote Similarity	0.6279	NPC87454
Remote Similarity	0.6279	NPC491676
Remote Similarity	0.6279	NPC492741
Remote Similarity	0.6279	NPC512583
Remote Similarity	0.6279	NPC531082
Remote Similarity	0.6279	NPC531795
Remote Similarity	0.6136	NPC499127
Remote Similarity	0.6136	NPC528848
Remote Similarity	0.6136	NPC560854
Remote Similarity	0.6	NPC493598
Remote Similarity	0.6	NPC496504
Remote Similarity	0.6	NPC564906
Remote Similarity	0.6	NPC587484
Remote Similarity	0.587	NPC556225
Remote Similarity	0.587	NPC574278
Remote Similarity	0.5789	NPC138397
Remote Similarity	0.5789	NPC5616
Remote Similarity	0.5789	NPC501009
Remote Similarity	0.5789	NPC504528
Remote Similarity	0.5789	NPC561634
Remote Similarity	0.5789	NPC565439
Remote Similarity	0.5778	NPC539919
Remote Similarity	0.5745	NPC278023
Remote Similarity	0.5745	NPC530321
Remote Similarity	0.5676	NPC45782
Remote Similarity	0.5676	NPC136514
Remote Similarity	0.5676	NPC491020
Remote Similarity	0.5676	NPC529392
Remote Similarity	0.5676	NPC579580
Remote Similarity	0.5676	NPC593249
Remote Similarity	0.5652	NPC228978
Remote Similarity	0.5652	NPC320730
Remote Similarity	0.5652	NPC600770
Remote Similarity	0.5652	NPC583375
Remote Similarity	0.5652	NPC611873
Remote Similarity	0.5641	NPC579811
Remote Similarity	0.5625	NPC310648
Remote Similarity	0.5625	NPC205959
Remote Similarity	0.5625	NPC60942
Remote Similarity	0.5625	NPC121320
Remote Similarity	0.5625	NPC507741
Remote Similarity	0.5625	NPC519744
Remote Similarity	0.5625	NPC547397
Remote Similarity	0.5625	NPC593587
Remote Similarity	0.5588	NPC569889
Remote Similarity	0.5526	NPC4638
Remote Similarity	0.5526	NPC567321
Remote Similarity	0.5526	NPC577978
Remote Similarity	0.551	NPC583300
Remote Similarity	0.54	NPC578175
Remote Similarity	0.5263	NPC492068
Remote Similarity	0.5263	NPC533263
Remote Similarity	0.5263	NPC564706
Remote Similarity	0.5172	NPC166206
Remote Similarity	0.5135	NPC510920
Remote Similarity	0.5128	NPC532884
Remote Similarity	0.5122	NPC494255
Remote Similarity	0.5122	NPC528578
Remote Similarity	0.5116	NPC553045
Remote Similarity	0.5098	NPC513559
Remote Similarity	0.5094	NPC499302
Remote Similarity	0.5094	NPC527860
Remote Similarity	0.5094	NPC558043

Drug Structure

NPD8262 OpenBabel08211713002D 40 41 0 0 0 0 0 0 0 0999 V2000 -8.6603 3.0000 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 -10.3923 6.0000 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 -13.8564 6.0000 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 -12.4904 9.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9904 8.5000 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 -8.6603 1.0000 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 -10.3923 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 8.5000 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 -9.5263 1.5000 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 -10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 7.5000 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 -12.1244 6.0000 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 -12.1244 7.0000 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 -13.8564 9.0000 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 -9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 5.5000 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 -13.8564 7.0000 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 -12.9904 7.5000 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 -12.9904 8.5000 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 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 39 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 29 1 0 0 0 0 16 24 1 0 0 0 0 16 30 1 0 0 0 0 17 31 2 0 0 0 0 18 32 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 2 0 0 0 0 22 34 2 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 27 2 0 0 0 0 25 33 1 0 0 0 0 26 28 2 0 0 0 0 26 34 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010949
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	536.44
ALogP	8.935
MLogP	5.86
XLogP	14.734
HDA	0
HBD	0
Rotatable Bonds	20
TPSA	0
RO5 Violation	1