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)	-1.98	3.22	-217.8	1	7	-3	141	189.099	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.98	1.24	-131.87	2	7	-2	138	190.107	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.98	-0.74	-64.58	3	7	-1	135	191.115	5	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Molecular_Solubility	1.041	Bitter DB
ALOGPS_SOLUBILITY	1.06e+02 g/l	DrugBank-experimental
Mp [°C]	112	Acros Organics
Melting_Point	149? dec.	Alfa-Aesar
Melting_Point	149° dec.	Alfa-Aesar
Melting_Point	150? -2H2O	Alfa-Aesar
Melting_Point	150° -2H2O	Alfa-Aesar
Mp [°C]	153	Acros Organics
Melting_Point	153-154?	Alfa-Aesar
Melting_Point	153-154°	Alfa-Aesar
MP	153-159 °C(lit.)	Indofine
MP	153°	Oakwood Chemical
MP	154	TCI
Melting_Point	170? dec.	Alfa-Aesar
Melting_Point	170° dec.	Alfa-Aesar
Melting_Point	211-212?	Alfa-Aesar
Melting_Point	211-212°	Alfa-Aesar
Melting_Point	230? dec.	Alfa-Aesar
Melting_Point	230° dec.	Alfa-Aesar
Melting_Point	300?	Alfa-Aesar
Melting_Point	300°	Alfa-Aesar
MP	41 - 43	Enamine Building Blocks
MP	41...43	Enamine Building Blocks
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	95%	Fluorochem
Purity	99%	Fluorochem
UniProt Database Links	ACACA_BOVIN; ACACA_HUMAN; ACACA_MOUSE; ACACA_RAT; ACACA_SHEEP; ACACB_HUMAN; ACKA_SALTY; ACL1_NEUCR; ACL1_SCHPO; ACL1_SORMK; ACL2_SCHPO; ACLA1_ARATH; ACLA1_ORYSJ; ACLA2_ARATH; ACLA2_ORYSJ; ACLA3_ARATH; ACLA3_ORYSJ; ACLB1_ARATH; ACLB1_ORYSJ; ACLB2_ARATH; AC	ChEBI
Target	Activator of 90 kDa heat shock protein ATPase homolog 1(O95433)	Herbal Ingredients Targets
UniProt Database Links	ALPH_SYNE7; GAPOR_PYRFU; YOKF_BACSU	ChEBI
therap	antidepressant	MicroSource Spectrum
Target	Antifection	Selleck Chemicals
Purity	BP1998; USP24; CP2000	APIChem
Melting_Point	ca 150? dec.	Alfa-Aesar
Melting_Point	ca 150° dec.	Alfa-Aesar
Melting_Point	ca 180? dec.	Alfa-Aesar
Melting_Point	ca 180° dec.	Alfa-Aesar
SOLUBILITY	H2O: 1 M at 20 �C, clear, colorless	Indofine
H phrase	H319: Causes serious eye irritation	Acros Organics
H phrase	H332: Harmful if inhaled	Acros Organics
H phrase	H332: Harmful if inhaled; H410: Very toxic to aquatic life with long lasting effects; H302: Harmful if swallowed; H373: May cause damage to organs through prolonged or repeated exposure; H360Df: May damage the unborn child. Suspected of damaging fertility	Acros Organics
Warnings	IRRITANT	Matrix Scientific
Target	Others	Selleck Chemicals
P phrase	P264: Wash face, hands and any exposed skin thoroughly after handling	Acros Organics
P phrase	P264: Wash face, hands and any exposed skin thoroughly after handling; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,	Acros Organics
P phrase	P281: Use personal protective equipment as required	Acros Organics
P phrase	P281: Use personal protective equipment as required; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P273: Avoid release to the environment; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHAL	Acros Organics
R phrase	R36: Irritating to eyes.	Acros Organics
R phrase	R61: May cause harm to the unborn child.	Acros Organics
R phrase	R61: May cause harm to the unborn child.; R62: Possible risk of impaired fertility.; R20/22: Harmful by inhalation and if swallowed.; R33: Danger of cumulative effects.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the a	Acros Organics
S phrase	S24/25: Avoid contact with skin and eyes.	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
S phrase	S53: Avoid exposure - obtain special instructions before use.	Acros Organics
S phrase	S53: Avoid exposure - obtain special instructions before use.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).; S60: This material and its container must be disposed of as hazardous waste.	Acros Organics
Hazard	T: Toxic	Acros Organics
Hazard	T: Toxic; N: Dangerous for the environment	Acros Organics
Patent Database Links	US2006189603	ChEBI
Hazard	XI: Irritant	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH4-6-E	Carbonic Anhydrase IV (cluster #6 Of 16), Eukaryotic	Eukaryotes	99	0.75	Binding ≤ 10μM
AROQ-1-B	3-dehydroquinate Dehydratase (cluster #1 Of 1), Bacterial	Bacteria	2500	0.60	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	99	0.75	Binding ≤ 1μM
AROQ_HELPY	Q48255	3-dehydroquinate Dehydratase, Helpy	2500	0.60	Binding ≤ 10μM
AROQ_STRCO	P15474	3-dehydroquinate Dehydratase, Strco	7300	0.55	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	99	0.75	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Erythrocytes take up carbon dioxide and release oxygen	Homo sapiens (CAH4_HUMAN)
Erythrocytes take up oxygen and release carbon dioxide	Homo sapiens (CAH4_HUMAN)
Reversible hydration of carbon dioxide	Homo sapiens (CAH4_HUMAN)

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

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

Synonyms (215)
Vendors (68)
Annotations (36)
Representations (3)
Notes (58)
Targets (4)
Clustered (2)
Reactome (3)
Rings (0)
Analogs (0)