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[ CAS No. 7439-33-0 ] {[proInfo.proName]}

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Chemical Structure| 7439-33-0
Chemical Structure| 7439-33-0
Structure of 7439-33-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 7439-33-0 ]

CAS No. :7439-33-0 MDL No. :MFCD12402316
Formula : C6H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :WYHYNUWZLKTEEY-UHFFFAOYSA-N
M.W : 144.13 Pubchem ID :137582
Synonyms :
Chemical Name :trans-Cyclobutane-1,3-dicarboxylic acid

Calculated chemistry of [ 7439-33-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.39
TPSA : 74.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.64
Log Po/w (XLOGP3) : -0.22
Log Po/w (WLOGP) : 0.18
Log Po/w (MLOGP) : -0.15
Log Po/w (SILICOS-IT) : -0.25
Consensus Log Po/w : 0.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.46
Solubility : 49.6 mg/ml ; 0.344 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 18.6 mg/ml ; 0.129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.75
Solubility : 807.0 mg/ml ; 5.6 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 7439-33-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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