NPASS drugs

Drug Information

Drug ID:	NPD3059
Drug Name:	Arbutamine Hydrochloride
Molecular Formula:	C18H23NO4.ClH
Canonical SMILES:	Oc1ccc(cc1)CCCCNC[C@@H](c1ccc(c(c1)O)O)O.Cl
Standard InCHI:	"InChI=1S/C18H23NO4.ClH/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14;/h4-9,11,18-23H,1-3,10,12H2;1H/t18-;/m0./s1"
Standard InCHIKey:	ATBUNPBAFFCFKY-FERBBOLQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3059

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	142341
0.1-0.2	64676
0.2-0.3	4491
0.3-0.4	202
0.4-0.5	26
0.5-0.6	4
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	0.5208	NPC323775
Remote Similarity	0.5208	NPC236347
Remote Similarity	0.5208	NPC599888
Remote Similarity	0.5208	NPC611709

Drug Structure

NPD3059 OpenBabel08211702562D 29 29 0 0 1 0 0 0 0 0999 V2000 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 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 2.2321 -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 7.4282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 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 7.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -4.6018 0.0000 Cl 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 0.5000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 13 2 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 12 1 6 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 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	317.16
ALogP	-2.8024
MLogP	2.89
XLogP	2.738
HDA	2
HBD	5
Rotatable Bonds	12
TPSA	92.95
RO5 Violation	0