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)	2.17	10.99	-60.85	1	8	1	72	462.603	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	8.67	-16.18	0	8	0	70	461.595	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	11.44	-106.62	2	8	2	73	463.611	4	↓ MOL2 SDF SMILES Flexibase

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	93	0.30	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	6780	0.22	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6780	0.22	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	6780	0.22	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	320	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	93.4	0.30	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	6780	0.22	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	6780	0.22	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	6780	0.22	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	93.4	0.30	Binding ≤ 10μM
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	319.6	0.28	Functional ≤ 10μM

ZINC 12

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