NPASS drugs

Drug Information

Drug ID:	NPD9204
Drug Name:	Deanol Aceglumate
Molecular Formula:	C7H11NO5.C4H11NO
Canonical SMILES:	OC(=O)CCC(C(=O)O)N=C(O)C.OCCN(C)C
Standard InCHI:	InChI=1S/C7H11NO5.C4H11NO/c1-4(9)8-5(7(12)13)2-3-6(10)11;1-5(2)3-4-6/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13);6H,3-4H2,1-2H3
Standard InCHIKey:	WKAVKKUXZAWHDM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9204

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	106
0.1-0.2	16108
0.2-0.3	11731
0.3-0.4	2213
0.4-0.5	452
0.5-0.6	181
0.6-0.7	67
0.7-0.8	21
0.8-0.85	8
0.85-0.9	1
0.9-0.95	0
0.95-1	2

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	NPC263065
High Similarity	1.0	NPC189178
High Similarity	0.8846	NPC322573
Intermediate Similarity	0.8421	NPC327252
Intermediate Similarity	0.8393	NPC143722
Intermediate Similarity	0.8333	NPC325985
Intermediate Similarity	0.8333	NPC38463
Intermediate Similarity	0.8269	NPC29950
Intermediate Similarity	0.8269	NPC19576
Intermediate Similarity	0.8077	NPC273330

Showing 1 to 10 of 159 entries

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Drug Structure

NPD9204 OpenBabel08211713262D 23 21 0 0 1 0 0 0 0 0999 V2000 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 2 3 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 23 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	189.06
ALogP	-0.9616
MLogP	1.57
XLogP	-0.727
HDA	6
HBD	3
Rotatable Bonds	9
TPSA	107.19
RO5 Violation	0