NPASS drugs

Drug Information

Drug ID:	NPD4796
Drug Name:	eptastigmine
Molecular Formula:	C21H33N3O2
Canonical SMILES:	CCCCCCCN=C(Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C)O
Standard InCHI:	InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
Standard InCHIKey:	RRGMXBQMCUKRLH-CTNGQTDRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4796

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	250
0.1-0.2	1235
0.2-0.3	7283
0.3-0.4	5393
0.4-0.5	10852
0.5-0.6	4796
0.6-0.7	1046
0.7-0.8	31
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	3

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	0.9867	NPC315498
High Similarity	0.9867	NPC230942
High Similarity	0.9613	NPC85482
High Similarity	0.8987	NPC70172
Intermediate Similarity	0.7879	NPC469428
Intermediate Similarity	0.7544	NPC24954
Intermediate Similarity	0.7459	NPC21425
Intermediate Similarity	0.7377	NPC473569
Intermediate Similarity	0.7377	NPC5630
Intermediate Similarity	0.7302	NPC127178

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Drug Structure

NPD4796 OpenBabel08211705272D 27 29 0 0 1 0 0 0 0 0999 V2000 7.7502 -4.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8661 -4.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8589 -3.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 -2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9677 -1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 -1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 -0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 1.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 1.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 1.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 0.4703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1851 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 1.8804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1923 0.4171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 0.9404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0621 1.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 1.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 6 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 3 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 2 1 6 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009619
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	359.26
ALogP	-0.2295
MLogP	3.22
XLogP	5.568
HDA	4
HBD	1
Rotatable Bonds	13
TPSA	48.3
RO5 Violation	1