NPASS drugs

Drug Information

Drug ID:	NPD599
Drug Name:	Metaproterenol Sulfate
Molecular Formula:	C11H17NO3.H2O4S
Canonical SMILES:	OS(=O)(=O)O.OC(c1cc(O)cc(c1)O)CNC(C)C
Standard InCHI:	"InChI=1S/C11H17NO3.H2O4S/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)"
Standard InCHIKey:	KSADBGVWHQJPAL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD599

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	118069
0.1-0.2	89369
0.2-0.3	4202
0.3-0.4	92
0.4-0.5	4
0.5-0.6	2
0.6-0.7	2
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	0.6	NPC322366
Remote Similarity	0.6	NPC609548
Remote Similarity	0.5349	NPC483291
Remote Similarity	0.5349	NPC611998

Drug Structure

NPD599 OpenBabel08201723202D 26 25 0 0 1 0 0 0 0 0999 V2000 0.5000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 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 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 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 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 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 8.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 19 20 2 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	211.12
ALogP	-1.7879
MLogP	2.23
XLogP	0.384
HDA	2
HBD	4
Rotatable Bonds	9
TPSA	72.72
RO5 Violation	0