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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8039

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	102660
0.1-0.2	102040
0.2-0.3	5813
0.3-0.4	1001
0.4-0.5	154
0.5-0.6	48
0.6-0.7	4
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	4

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	NPC228978
High Similarity	1.0	NPC320730
High Similarity	1.0	NPC600770
High Similarity	1.0	NPC611873
Intermediate Similarity	0.7872	NPC226066
Intermediate Similarity	0.7872	NPC564400
Intermediate Similarity	0.7872	NPC611615
Remote Similarity	0.6316	NPC310648
Remote Similarity	0.6316	NPC507741
Remote Similarity	0.6316	NPC519744
Remote Similarity	0.6316	NPC547397
Remote Similarity	0.5806	NPC499302
Remote Similarity	0.5806	NPC558043
Remote Similarity	0.5714	NPC22019
Remote Similarity	0.5714	NPC281986
Remote Similarity	0.5714	NPC328240
Remote Similarity	0.5714	NPC608491
Remote Similarity	0.566	NPC507044
Remote Similarity	0.566	NPC529987
Remote Similarity	0.566	NPC563107
Remote Similarity	0.5652	NPC17810
Remote Similarity	0.5652	NPC104168
Remote Similarity	0.5652	NPC45489
Remote Similarity	0.5652	NPC205394
Remote Similarity	0.5652	NPC519835
Remote Similarity	0.5652	NPC606095
Remote Similarity	0.5652	NPC611666
Remote Similarity	0.56	NPC493679
Remote Similarity	0.56	NPC582361
Remote Similarity	0.5532	NPC67149
Remote Similarity	0.5532	NPC505989
Remote Similarity	0.549	NPC113289
Remote Similarity	0.549	NPC106603
Remote Similarity	0.549	NPC248404
Remote Similarity	0.549	NPC495737
Remote Similarity	0.549	NPC531201
Remote Similarity	0.549	NPC544207
Remote Similarity	0.549	NPC547497
Remote Similarity	0.549	NPC550993
Remote Similarity	0.549	NPC553630
Remote Similarity	0.549	NPC573796
Remote Similarity	0.549	NPC578984
Remote Similarity	0.5439	NPC139033
Remote Similarity	0.5439	NPC158565
Remote Similarity	0.5439	NPC543155
Remote Similarity	0.537	NPC528116
Remote Similarity	0.5217	NPC327445
Remote Similarity	0.5217	NPC497002
Remote Similarity	0.52	NPC540572
Remote Similarity	0.5185	NPC278430
Remote Similarity	0.5185	NPC164487
Remote Similarity	0.5185	NPC2660
Remote Similarity	0.5185	NPC55681
Remote Similarity	0.5179	NPC598418
Remote Similarity	0.5094	NPC567686
Remote Similarity	0.5091	NPC44155
Remote Similarity	0.5091	NPC191407
Remote Similarity	0.5091	NPC563781
Remote Similarity	0.5085	NPC499127

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	0
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