NPASS drugs

Drug Information

Drug ID:	NPD3615
Drug Name:
Molecular Formula:	C19H26NO4
Canonical SMILES:	OCC(c1ccccc1)C(=O)OC1CC2C3C(C(C1)[N+]2(C)CC)O3
Standard InCHI:	InChI=1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1
Standard InCHIKey:	NVOYVOBDTVTBDX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3615

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	89
0.1-0.2	472
0.2-0.3	1202
0.3-0.4	3728
0.4-0.5	12847
0.5-0.6	11300
0.6-0.7	1177
0.7-0.8	65
0.8-0.85	1
0.85-0.9	0
0.9-0.95	6
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	1.0	NPC245836
High Similarity	1.0	NPC233910
High Similarity	0.9758	NPC69496
High Similarity	0.9194	NPC169485
High Similarity	0.9194	NPC84281
High Similarity	0.9194	NPC291027
High Similarity	0.9194	NPC317474
High Similarity	0.9194	NPC213126
High Similarity	0.9127	NPC474847
Intermediate Similarity	0.806	NPC65310

Showing 1 to 10 of 200 entries

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Drug Structure

NPD3615 OpenBabel08211703112D 25 28 0 0 1 0 0 0 0 0999 V2000 -4.2803 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 0.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 0.6582 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 0.9600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9604 1.4672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9604 -0.1508 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0094 1.1582 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0094 0.1582 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8314 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 0.6582 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 -1.6628 0.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 0.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 0.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 25 1 0 0 0 0 M CHG 1 20 1 M END $$$$

External Identifiers

TTD	DNAP001573
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	34875
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.19
ALogP	-2.6555
MLogP	3
XLogP	2.728
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	59.06
RO5 Violation	0