Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	5.45	-42.19	3	3	1	46	260.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	4.16	-6.9	2	3	0	41	259.349	6	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
mechanism	Beta-Adrenergic blocking agent	ZereneX Building Blocks
biological_use	Antiarrhythmic agent	ZereneX Building Blocks
Mp [°C]	163 - 166	Acros Organics
Melting_Point	163-165?	Alfa-Aesar
Melting_Point	163-165°	Alfa-Aesar
MP	166	TCI
ALOGPS_SOLUBILITY	7.94e-02 g/l	DrugBank-experimental
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	95%	Fluorochem
Purity	99%	Fluorochem
Purity	>95%	Matrix Scientific
UniProt Database Links	ADA2A_HUMAN; ADA2B_HUMAN; APO1_AGRAE; CP2CJ_HUMAN; LPP1_HUMAN; LPP1_YEAST; LPP2_HUMAN; LPP3_HUMAN; OAR1_LYMST; OAR2_LYMST; PAH1_YEAST	ChEBI
Target	Adrenergic Receptor	Selleck Chemicals
biological_use	Antiarrhythmic agent	IBScreen Bioactives IBScreen Bioactives
Indications	antihypertensive	KeyOrganics Bioactives
therap	antihypertensive, antianginal, antiarrhythmic	MicroSource Spectrum
Therapy	beta Adrenoceptor antagonist; cardiac depressant (anti-arrhythmic)	SMDC MicroSource
mechanism	Beta-Adrenergic blocking agent	IBScreen Bioactives IBScreen Bioactives
Patent Database Links	EP1040829; EP1184035; EP1438962; EP1512394; EP1586349; EP1602334; EP1639994; EP1661558; EP1661560; EP1681051; EP1685843; EP1700601; EP1702623; EP1710256; EP1717226; EP1726650; EP1754712; EP1764111; EP1790353; EP1829534; EP1832576; EP1839648; EP1862181; EP	ChEBI
Patent Database Links	EP1541175; EP1785144	ChEBI
H phrase	H302: Harmful if swallowed	Acros Organics
biological_use	Hypotensives	IBScreen Bioactives
Warnings	IRRITANT	Matrix Scientific
mechanism	It has little intrinsic sympathomimetic activity (ISA) but has strong membrane stabilizing activity (only at high blood concentrations, eg overdosage).	IBScreen Bioactives
mechanism	It is a non-selective beta blocker, that is, it blocks the action of epinephrine on both beta1- and beta2-adrenergic receptors.	IBScreen Bioactives
mechanism	It is a non-selective beta blocker, that is, it blocks the action of epinephrine on both beta1- and beta2-adrenergic receptors.	IBScreen Bioactives
biological_use	Local anesthetic	IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : MZ-3006; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 hydrogen chloride	NIH Clinical Collection via PubChem
mechanism	Only L-propranolol is a powerful adrenoceptor antagonist, whereas D-propranolol is not	IBScreen Bioactives
P phrase	P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell	Acros Organics
R phrase	R22: Harmful if swallowed.	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: MZ-3006; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: WHITE POWDER	NIH Clinical Collection via PubChem
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-3-E	Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	90	0.52	Binding ≤ 10μM
5HT1A-3-E	Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	1700	0.43	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.54	Binding ≤ 10μM
ADRB1-2-E	Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	9700	0.37	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.60	Binding ≤ 10μM
ADRB3-2-E	Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	7	0.60	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.37	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.37	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.37	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.37	Binding ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1900	0.42	ADME/T ≤ 10μM
CP2DQ-1-E	Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	420	0.47	ADME/T ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	3162	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	2.4	0.64	Binding ≤ 1μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	12	0.58	Binding ≤ 1μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	0.79	0.67	Binding ≤ 1μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	2.4	0.64	Binding ≤ 1μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	2.4	0.64	Binding ≤ 1μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	12	0.58	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	113	0.51	Binding ≤ 1μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	50	0.54	Binding ≤ 1μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	1600	0.43	Binding ≤ 10μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	12	0.58	Binding ≤ 10μM
ADRB2_RAT	P10608	Beta-2 Adrenergic Receptor, Rat	1600	0.43	Binding ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	0.79	0.67	Binding ≤ 10μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	2.4	0.64	Binding ≤ 10μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	1600	0.43	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	12	0.58	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	113	0.51	Binding ≤ 10μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	50	0.54	Binding ≤ 10μM
SCN1A_HUMAN	P35498	Sodium Channel Protein Type I Alpha Subunit, Human	10000	0.37	Binding ≤ 10μM
SCN2A_HUMAN	Q99250	Sodium Channel Protein Type II Alpha Subunit, Human	10000	0.37	Binding ≤ 10μM
SCN3A_HUMAN	Q9NY46	Sodium Channel Protein Type III Alpha Subunit, Human	10000	0.37	Binding ≤ 10μM
SCN8A_HUMAN	Q9UQD0	Sodium Channel Protein Type VIII Alpha Subunit, Human	10000	0.37	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	2511.88643	0.41	Functional ≤ 10μM
CP2DQ_RAT	P10634	Cytochrome P450 2D2, Rat	420	0.47	ADME/T ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	1900	0.42	ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Adrenoceptors	Homo sapiens (ADRB2_HUMAN) Rattus norvegicus (ADRB1_RAT)
CYP2E1 reactions	Homo sapiens (CP2D6_HUMAN)
Fatty acids	Homo sapiens (CP2D6_HUMAN)
G alpha (i) signalling events	Rattus norvegicus (5HT1B_RAT)
G alpha (s) signalling events	Rattus norvegicus (ADRB1_RAT) Homo sapiens (ADRB2_HUMAN)
Interaction between L1 and Ankyrins	Homo sapiens (SCN1A_HUMAN)
Miscellaneous substrates	Homo sapiens (CP2D6_HUMAN)
Serotonin receptors	Rattus norvegicus (5HT1B_RAT)
Xenobiotics	Homo sapiens (CP2D6_HUMAN) Rattus norvegicus (CP2DQ_RAT)

Analogs ( Draw Identity 99% 90% 80% 70% )

Synonyms (145)
Vendors (60)
Annotations (31)
Representations (2)
Notes (33)
Targets (24)
Clustered (13)
Reactome (9)
Rings (0)
Analogs (6)