NPASS drugs

Drug Information

Drug ID:	NPD4198
Drug Name:	S-16276-1
Molecular Formula:	C20H28O4
Canonical SMILES:	COC12CCC(CC1)(CC2)c1ccc(cc1)COC(C(=O)O)(C)C
Standard InCHI:	InChI=1S/C20H28O4/c1-18(2,17(21)22)24-14-15-4-6-16(7-5-15)19-8-11-20(23-3,12-9-19)13-10-19/h4-7H,8-14H2,1-3H3,(H,21,22)
Standard InCHIKey:	LJEGXXNBNCFSRE-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4198

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	155
0.1-0.2	706
0.2-0.3	1500
0.3-0.4	3421
0.4-0.5	7398
0.5-0.6	11291
0.6-0.7	5811
0.7-0.8	598
0.8-0.85	9
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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	0.8547	NPC254233
Intermediate Similarity	0.8462	NPC45794
Intermediate Similarity	0.8362	NPC221275
Intermediate Similarity	0.822	NPC105141
Intermediate Similarity	0.822	NPC242764
Intermediate Similarity	0.822	NPC212891
Intermediate Similarity	0.813	NPC307139
Intermediate Similarity	0.808	NPC5486
Intermediate Similarity	0.8034	NPC265002
Intermediate Similarity	0.8016	NPC472707

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Drug Structure

NPD4198 OpenBabel08211704332D 25 27 0 0 1 0 0 0 0 0999 V2000 -3.7169 -0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 -2.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 -0.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 0.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 1.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 1.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 -2.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 -0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 -0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 -0.0629 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1309 1.8690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2169 0.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -1.4289 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 -2.7169 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 15 2 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 20 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 20 23 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008385
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.20
ALogP	0.4593
MLogP	3.22
XLogP	4.619
HDA	4
HBD	1
Rotatable Bonds	10
TPSA	55.76
RO5 Violation	0