NPASS drugs

Drug Information

Drug ID:	NPD7340
Drug Name:	Vitamin E
Molecular Formula:	C29H50O2
Canonical SMILES:	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C
Standard InCHI:	"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1"
Standard InCHIKey:	GVJHHUAWPYXKBD-IEOSBIPESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7340

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	112704
0.1-0.2	96164
0.2-0.3	2728
0.3-0.4	89
0.4-0.5	13
0.5-0.6	14
0.6-0.7	12
0.7-0.8	6
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	6

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	NPC126759
High Similarity	1.0	NPC242580
High Similarity	1.0	NPC236070
High Similarity	1.0	NPC17425
High Similarity	1.0	NPC602820
High Similarity	1.0	NPC608398
Intermediate Similarity	0.84	NPC51124
Intermediate Similarity	0.84	NPC324314
Intermediate Similarity	0.8077	NPC491279
Intermediate Similarity	0.7593	NPC495131
Intermediate Similarity	0.717	NPC20220
Intermediate Similarity	0.717	NPC284285
Intermediate Similarity	0.717	NPC128410
Intermediate Similarity	0.7069	NPC580709
Intermediate Similarity	0.7037	NPC489686
Remote Similarity	0.6852	NPC48623
Remote Similarity	0.6852	NPC168707
Remote Similarity	0.6852	NPC292058
Remote Similarity	0.6852	NPC521167
Remote Similarity	0.6852	NPC562506
Remote Similarity	0.6731	NPC238075
Remote Similarity	0.6731	NPC479916
Remote Similarity	0.6731	NPC602914
Remote Similarity	0.6071	NPC187993
Remote Similarity	0.6071	NPC280749
Remote Similarity	0.6071	NPC238176
Remote Similarity	0.6071	NPC608734
Remote Similarity	0.5893	NPC324235
Remote Similarity	0.5893	NPC304039
Remote Similarity	0.5893	NPC524482
Remote Similarity	0.5833	NPC572741
Remote Similarity	0.569	NPC139047
Remote Similarity	0.569	NPC547258
Remote Similarity	0.5536	NPC320847
Remote Similarity	0.5441	NPC493133
Remote Similarity	0.5424	NPC533033
Remote Similarity	0.5385	NPC279118
Remote Similarity	0.5385	NPC607481
Remote Similarity	0.5303	NPC508185
Remote Similarity	0.5082	NPC249567
Remote Similarity	0.5082	NPC325389

Drug Structure

NPD7340 OpenBabel08211711362D 32 33 0 0 1 0 0 0 0 0999 V2000 -9.7488 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9736 -1.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3346 -1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3005 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6275 -2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 -0.7588 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 -10.0076 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6616 -2.0529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7638 -1.2765 0.0000 C 0 0 2 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 19 29 1 0 0 0 0 21 3 1 6 0 0 0 22 4 1 6 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 8 1 6 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013156
DrugBank	DB00163
ChEMBL	CHEMBL47
IUPHAR/BPS
PharmaGKB	PA451900
KEGG Drug
PubChem CID	0
ChEBI	18145
CAS Number	1959/2/9

Drug Properties

Molecular Weight	430.38
ALogP	3.2935
MLogP	4.43
XLogP	10.938
HDA	0
HBD	1
Rotatable Bonds	21
TPSA	29.46
RO5 Violation	2