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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	39401
0.1-0.2	160586
0.2-0.3	11672
0.3-0.4	22
0.4-0.5	19
0.5-0.6	17
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6182	NPC540328
Remote Similarity	0.5455	NPC173810
Remote Similarity	0.5085	NPC245836
Remote Similarity	0.5085	NPC234378
Remote Similarity	0.5085	NPC200302
Remote Similarity	0.5085	NPC267466
Remote Similarity	0.5085	NPC233910
Remote Similarity	0.5085	NPC33541
Remote Similarity	0.5085	NPC116631
Remote Similarity	0.5085	NPC190558
Remote Similarity	0.5085	NPC248142
Remote Similarity	0.5085	NPC172518
Remote Similarity	0.5085	NPC97820
Remote Similarity	0.5085	NPC39830
Remote Similarity	0.5085	NPC117351
Remote Similarity	0.5085	NPC551028
Remote Similarity	0.5085	NPC602722
Remote Similarity	0.5085	NPC611671

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