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)	3.52	7.44	-12.61	0	5	0	50	339.391	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	7.64	-41.45	1	5	1	51	340.399	6	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Molecular_Solubility	5.752	Bitter DB
ALOGPS_SOLUBILITY	1.29e-02 g/l	DrugBank-approved
mp	146	MolMall (formerly Molecular Diversity Preservation International)
Mp [°C]	226	Acros Organics
Purity	95%	Fluorochem
Indications	antispasmodic	KeyOrganics Bioactives
Target	C-Jun-amino-terminal kinase-interacting protein 1(Q9UQF2)&Prostaglandin G/H synthase 2(P35354)&Matrix metalloproteinase-9(P14780)&Vascular endothelial growth factor A(P15692)&Platelet endothelial cell adhesion molecule(P16284)&E-selectin(P16581)	Herbal Ingredients Targets
Melting_Point	ca 220? dec.	Alfa-Aesar
Melting_Point	ca 220° dec.	Alfa-Aesar
H phrase	H302: Harmful if swallowed	Acros Organics
Warnings	IRRITANT	Matrix Scientific
Warnings	Irritant/Light Sensitive	Matrix Scientific
therap	muscle relaxant (smooth), cerebral vasodilator	MicroSource Spectrum
P phrase	P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell	Acros Organics
Therapy	Phosphodiesterase inhibitor	SMDC MicroSource
R phrase	R22: Harmful if swallowed.	Acros Organics
S phrase	S22: Do not breathe dust.	Acros Organics
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	7244	0.29	Binding ≤ 10μM
O77823-1-E	Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.32	Binding ≤ 10μM
PDE10-1-E	Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic	Eukaryotes	76	0.40	Binding ≤ 10μM
PDE1A-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.28	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.28	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.28	Binding ≤ 10μM
PDE2A-1-E	Phosphodiesterase 2A (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	0.32	Binding ≤ 10μM
PDE3A-2-E	Phosphodiesterase 3A (cluster #2 Of 2), Eukaryotic	Eukaryotes	917	0.34	Binding ≤ 10μM
PDE3B-2-E	Phosphodiesterase 3B (cluster #2 Of 2), Eukaryotic	Eukaryotes	6600	0.29	Binding ≤ 10μM
PDE4A-1-E	Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
PDE4B-1-E	Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic	Eukaryotes	6600	0.29	Binding ≤ 10μM
PDE4C-1-E	Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic	Eukaryotes	6600	0.29	Binding ≤ 10μM
PDE4D-1-E	Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic	Eukaryotes	6600	0.29	Binding ≤ 10μM
Q864F1-1-E	Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8800	0.28	Binding ≤ 10μM
Q9XSW7-1-E	Phosphodiesterase 3A (cluster #1 Of 1), Eukaryotic	Eukaryotes	620	0.35	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	550	0.35	Functional ≤ 10μM
PDE3A-1-E	Phosphodiesterase 3A (cluster #1 Of 1), Eukaryotic	Eukaryotes	550	0.35	Functional ≤ 10μM
PDE3B-1-E	Phosphodiesterase 3B (cluster #1 Of 1), Eukaryotic	Eukaryotes	550	0.35	Functional ≤ 10μM
Z102333-1-O	Ileum (cluster #1 Of 1), Other	Other	1550	0.33	Functional ≤ 10μM
Z102380-2-O	Ileum (cluster #2 Of 3), Other	Other	4230	0.30	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7943	0.29	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	1550	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE10_RAT	Q9QYJ6	CAMP And CAMP-inhibited CGMP 3',5'-cyclic Phosphodiesterase 10A, Rat	36	0.42	Binding ≤ 1μM
PDE10_HUMAN	Q9Y233	Phosphodiesterase 10A, Human	17	0.44	Binding ≤ 1μM
Q9XSW7_PIG	Q9XSW7	Phosphodiesterase 3A, Pig	620	0.35	Binding ≤ 1μM
PDE3A_HUMAN	Q14432	Phosphodiesterase 3A, Human	279	0.37	Binding ≤ 1μM
PDE3B_HUMAN	Q13370	Phosphodiesterase 3B, Human	417	0.36	Binding ≤ 1μM
PDE4A_RAT	P54748	Phosphodiesterase 4A, Rat	0.1	0.56	Binding ≤ 1μM
PDE4B_RAT	P14646	Phosphodiesterase 4B, Rat	0.1	0.56	Binding ≤ 1μM
PDE4C_RAT	P14644	Phosphodiesterase 4C, Rat	0.1	0.56	Binding ≤ 1μM
PDE4D_RAT	P14270	Phosphodiesterase 4D, Rat	0.1	0.56	Binding ≤ 1μM
PDE10_RAT	Q9QYJ6	CAMP And CAMP-inhibited CGMP 3',5'-cyclic Phosphodiesterase 10A, Rat	36	0.42	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	7244.3596	0.29	Binding ≤ 10μM
PDE10_HUMAN	Q9Y233	Phosphodiesterase 10A, Human	17	0.44	Binding ≤ 10μM
PDE1A_HUMAN	P54750	Phosphodiesterase 1A, Human	9000	0.28	Binding ≤ 10μM
PDE1B_HUMAN	Q01064	Phosphodiesterase 1B, Human	9000	0.28	Binding ≤ 10μM
PDE1C_HUMAN	Q14123	Phosphodiesterase 1C, Human	9000	0.28	Binding ≤ 10μM
PDE2A_HUMAN	O00408	Phosphodiesterase 2A, Human	2300	0.32	Binding ≤ 10μM
Q9XSW7_PIG	Q9XSW7	Phosphodiesterase 3A, Pig	620	0.35	Binding ≤ 10μM
PDE3A_HUMAN	Q14432	Phosphodiesterase 3A, Human	279	0.37	Binding ≤ 10μM
PDE3B_HUMAN	Q13370	Phosphodiesterase 3B, Human	1030	0.34	Binding ≤ 10μM
PDE4A_RAT	P54748	Phosphodiesterase 4A, Rat	0.1	0.56	Binding ≤ 10μM
PDE4A_HUMAN	P27815	Phosphodiesterase 4A, Human	6600	0.29	Binding ≤ 10μM
O77823_PIG	O77823	Phosphodiesterase 4A, Pig	1700	0.32	Binding ≤ 10μM
PDE4B_RAT	P14646	Phosphodiesterase 4B, Rat	0.1	0.56	Binding ≤ 10μM
PDE4B_HUMAN	Q07343	Phosphodiesterase 4B, Human	6600	0.29	Binding ≤ 10μM
PDE4C_RAT	P14644	Phosphodiesterase 4C, Rat	0.1	0.56	Binding ≤ 10μM
PDE4C_HUMAN	Q08493	Phosphodiesterase 4C, Human	6600	0.29	Binding ≤ 10μM
PDE4D_RAT	P14270	Phosphodiesterase 4D, Rat	0.1	0.56	Binding ≤ 10μM
PDE4D_HUMAN	Q08499	Phosphodiesterase 4D, Human	6600	0.29	Binding ≤ 10μM
Q864F1_PIG	Q864F1	Phosphodiesterase 5, Pig	8800	0.28	Binding ≤ 10μM
Z102380	Z102380	Ileum	4230	0.30	Functional ≤ 10μM
Z102333	Z102333	Ileum	1550	0.33	Functional ≤ 10μM
PDE1B_RAT	Q01066	Phosphodiesterase 1B, Rat	550	0.35	Functional ≤ 10μM
PDE3A_HUMAN	Q14432	Phosphodiesterase 3A, Human	550	0.35	Functional ≤ 10μM
PDE3B_HUMAN	Q13370	Phosphodiesterase 3B, Human	550	0.35	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	7943.28235	0.29	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	1550	0.33	Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Class C/3 (Metabotropic glutamate/pheromone receptors)	Sus scrofa Mus musculus Rattus norvegicus Taeniopygia guttata Xenopus tropicalis Homo sapiens Bos taurus Gallus gallus Canis familiaris
G alpha (i) signalling events	Sus scrofa Bos taurus Canis familiaris Mus musculus Gallus gallus Rattus norvegicus Taeniopygia guttata Homo sapiens Danio rerio Xenopus tropicalis

Reactome Annotations from Targets (via Uniprot)

Description	Species
Cam-PDE 1 activation	Rattus norvegicus (PDE1B_RAT) Homo sapiens (PDE1A_HUMAN)
cGMP effects	Homo sapiens (PDE2A_HUMAN) Rattus norvegicus (PDE10_RAT)
DARPP-32 events	Homo sapiens (PDE4A_HUMAN) Rattus norvegicus (PDE4D_RAT) Sus scrofa (O77823_PIG)
G alpha (s) signalling events	Sus scrofa (O77823_PIG) Rattus norvegicus (PDE4D_RAT) Homo sapiens (PDE2A_HUMAN)
PDE3B signalling	Homo sapiens (PDE3B_HUMAN)
Voltage gated Potassium channels	Homo sapiens (KCNH2_HUMAN)

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

Synonyms (188)
Vendors (50)
Annotations (32)
Representations (2)
Notes (18)
Targets (36)
Clustered (22)
Reactome (6)
Rings (0)
Analogs (5)