NPASS drugs

Drug Information

Drug ID:	NPD7644
Drug Name:	Tocopherol Acetate
Molecular Formula:	C31H52O3
Canonical SMILES:	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCC[C@@H](CCCC(C)C)C
Standard InCHI:	InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1
Standard InCHIKey:	ZAKOWWREFLAJOT-CEFNRUSXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7644

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	242
0.1-0.2	1295
0.2-0.3	2516
0.3-0.4	8096
0.4-0.5	6124
0.5-0.6	7891
0.6-0.7	4362
0.7-0.8	335
0.8-0.85	15
0.85-0.9	8
0.9-0.95	5
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC238075
High Similarity	0.9237	NPC279118
High Similarity	0.9083	NPC156298
High Similarity	0.9035	NPC242580
High Similarity	0.9035	NPC236070
High Similarity	0.9035	NPC126759
High Similarity	0.876	NPC320847
High Similarity	0.8718	NPC139047
High Similarity	0.8689	NPC128321
High Similarity	0.8667	NPC473464

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Drug Structure

NPD7644 OpenBabel08211712022D 34 35 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 5.1962 -2.0000 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 4.3301 -1.5000 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 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 4.3301 -0.5000 0.0000 O 0 0 0 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 1 21 1 0 0 0 0 2 21 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 31 1 0 0 0 0 20 31 1 0 0 0 0 22 3 1 6 0 0 0 23 4 1 6 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 30 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 30 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 9 1 6 0 0 0 31 34 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	472.39
ALogP	3.6726
MLogP	4.54
XLogP	11.678
HDA	1
HBD	0
Rotatable Bonds	23
TPSA	35.53
RO5 Violation	2