NPASS drugs

Drug Information

Drug ID:	NPD9619
Drug Name:	Epinephrine Bitartrate
Molecular Formula:	C9H13NO3.C4H6O6
Canonical SMILES:	OC(C(C(=O)O)O)C(=O)O.CNC[C@@H](c1ccc(c(c1)O)O)O
Standard InCHI:	"InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m0./s1"
Standard InCHIKey:	YLXIPWWIOISBDD-FVGYRXGTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9619

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	115241
0.1-0.2	91158
0.2-0.3	5013
0.3-0.4	285
0.4-0.5	23
0.5-0.6	15
0.6-0.7	0
0.7-0.8	4
0.8-0.85	1
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	0.8	NPC141126
Intermediate Similarity	0.7368	NPC323775
Intermediate Similarity	0.7368	NPC236347
Intermediate Similarity	0.7368	NPC599888
Intermediate Similarity	0.7368	NPC611709
Remote Similarity	0.5682	NPC483291
Remote Similarity	0.5682	NPC611998
Remote Similarity	0.55	NPC118522
Remote Similarity	0.55	NPC115627
Remote Similarity	0.55	NPC169207
Remote Similarity	0.55	NPC599811
Remote Similarity	0.55	NPC602688
Remote Similarity	0.5294	NPC328253
Remote Similarity	0.5238	NPC124830
Remote Similarity	0.5238	NPC213
Remote Similarity	0.5238	NPC10286
Remote Similarity	0.5238	NPC604424
Remote Similarity	0.5238	NPC609563
Remote Similarity	0.5227	NPC137096
Remote Similarity	0.5227	NPC612014

Drug Structure

NPD9619 OpenBabel08211713452D 31 30 0 0 1 0 0 0 0 0999 V2000 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 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 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 5 1 6 0 0 0 9 13 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 21 30 1 0 0 0 0 23 31 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	183.09
ALogP	-1.7378
MLogP	2.01
XLogP	-0.07
HDA	2
HBD	4
Rotatable Bonds	7
TPSA	72.72
RO5 Violation	0