NPASS drugs

Drug Information

Drug ID:	NPD1797
Drug Name:	Oxprenolol Hydrochloride
Molecular Formula:	C15H23NO3.ClH
Canonical SMILES:	C=CCOc1ccccc1OCC(CNC(C)C)O.Cl
Standard InCHI:	"InChI=1S/C15H23NO3.ClH/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3;/h4-8,12-13,16-17H,1,9-11H2,2-3H3;1H"
Standard InCHIKey:	COAJXCLTPGGDAJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1797

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	74077
0.1-0.2	136498
0.2-0.3	1131
0.3-0.4	16
0.4-0.5	10
0.5-0.6	8
0.6-0.7	0
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	0.5882	NPC136112
Remote Similarity	0.5882	NPC141739
Remote Similarity	0.5882	NPC181718
Remote Similarity	0.5882	NPC599891
Remote Similarity	0.549	NPC480696
Remote Similarity	0.549	NPC611707
Remote Similarity	0.5294	NPC318591
Remote Similarity	0.5294	NPC612082

Drug Structure

NPD1797 OpenBabel08211701082D 22 21 0 0 1 0 0 0 0 0999 V2000 5.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -4.7863 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	265.17
ALogP	-0.4448
MLogP	2.67
XLogP	2.348
HDA	2
HBD	2
Rotatable Bonds	12
TPSA	50.72
RO5 Violation	0