NPASS drugs

Drug Information

Drug ID:	NPD598
Drug Name:	Isoproterenol Sulfate
Molecular Formula:	C11H17NO3.H2O4S
Canonical SMILES:	OS(=O)(=O)O.CC(NCC(c1ccc(c(c1)O)O)O)C
Standard InCHI:	"InChI=1S/C11H17NO3.H2O4S/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4/h3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)"
Standard InCHIKey:	YTOSPBSEWLATJU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD598

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	98559
0.1-0.2	106434
0.2-0.3	6550
0.3-0.4	170
0.4-0.5	15
0.5-0.6	5
0.6-0.7	5
0.7-0.8	0
0.8-0.85	2
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
Intermediate Similarity	0.8378	NPC483291
Intermediate Similarity	0.8378	NPC611998
Remote Similarity	0.625	NPC323775
Remote Similarity	0.625	NPC236347
Remote Similarity	0.625	NPC599888
Remote Similarity	0.625	NPC611709
Remote Similarity	0.6136	NPC141126
Remote Similarity	0.5641	NPC118522
Remote Similarity	0.5641	NPC115627
Remote Similarity	0.5641	NPC169207
Remote Similarity	0.5641	NPC599811
Remote Similarity	0.5641	NPC602688

Drug Structure

NPD598 OpenBabel08201723202D 26 25 0 0 1 0 0 0 0 0999 V2000 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 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 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -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 4 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 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 10 2 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	0.813
HDA	2
HBD	4
Rotatable Bonds	9
TPSA	72.72
RO5 Violation	0