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)	-2.71	0.43	-31.98	3	3	0	68	121.161	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.71	0.96	-51.98	3	3	-1	68	120.153	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.71	0.12	-39.45	2	3	-1	66	120.153	2	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
UniProt Database Links	043R_FRG3G; 095L_IIV3; 1102L_ASFB7; 1104L_ASFB7; 1105L_ASFB7; 1106L_ASFB7; 17KD_RICAM; 17KD_RICAU; 17KD_RICBE; 17KD_RICBR; 17KD_RICCN; 17KD_RICFE; 17KD_RICJY; 17KD_RICMO; 17KD_RICPA; 17KD_RICPR; 17KD_RICRH; 17KD_RICRI; 17KD_RICSI; 17KD_RICTY; 1A1D_ACIAC	ChEBI
Mp [°C]	109 - 112	Acros Organics
Melting_Point	140-142?	Alfa-Aesar
Melting_Point	140-142°	Alfa-Aesar
Mp [°C]	165 - 170	Acros Organics
Melting_Point	184-186?	Alfa-Aesar
Melting_Point	184-186°	Alfa-Aesar
Mp [°C]	220	Acros Organics
Melting_Point	225? dec.	Alfa-Aesar
Melting_Point	225° dec.	Alfa-Aesar
Melting_Point	230? dec	Alfa-Aesar
MP	240°(dec.)	Oakwood Chemical
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	95%	Fluorochem
Purity	95+%	Matrix Scientific
Purity	97%	Fluorochem
PUBCHEM_PATENT_ID	EP0737476A3; US5698585	IBM Patent Data
Patent Database Links	EP0771565; EP0784936; EP0898963; EP0921122; EP0922699; EP0933365; EP0951842; EP0955046; EP1043322; EP1106609; EP1113008; EP1123929; EP1127869; EP1132380; EP1172432; EP1172443; EP1214933; EP1219634; EP1223176; EP1234820; EP1234821; EP1254898; EP1254901; EP	ChEBI
H phrase	H302: Harmful if swallowed	Acros Organics
H phrase	H302: Harmful if swallowed; H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation	Acros Organics
H phrase	H315: Causes skin irritation	Acros Organics
H phrase	H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation	Acros Organics
H phrase	H335: May cause respiratory irritation	Acros Organics
H phrase	H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin irritation	Acros Organics
Warnings	IRRITANT	Matrix Scientific
P phrase	P261: Avoid breathing dust/fume/gas/mist/vapors/spray	Acros Organics
P phrase	P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye	Acros Organics
P phrase	P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with wate	Acros Organics
P phrase	P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water	Acros Organics
R phrase	R22: Harmful if swallowed.	Acros Organics
R phrase	R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
R phrase	R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection.	Acros Organics
Notes	USP, Ph.Eur. fw 157.6	Apollo Scientific Bioactives
Hazard	XI: Irritant	Acros Organics
Hazard	XN: Harmful	Acros Organics
MP	~185 °C (dec.)	Indofine

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	1.13	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CBPA1_BOVIN	P00730	Carboxypeptidase A1, Bovin	2300	1.13	Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.

Synonyms (76)
Vendors (61)
Annotations (25)
Representations (3)
Notes (38)
Targets (1)
Clustered (1)
Reactome (0)
Rings (0)
Analogs (0)