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[ CAS No. 53188-07-1 ] {[proInfo.proName]}

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Chemical Structure| 53188-07-1
Chemical Structure| 53188-07-1
Structure of 53188-07-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 53188-07-1 ]

CAS No. :53188-07-1 MDL No. :MFCD00006846
Formula : C14H18O4 Boiling Point : -
Linear Structure Formula :- InChI Key :GLEVLJDDWXEYCO-UHFFFAOYSA-N
M.W : 250.29 Pubchem ID :40634
Synonyms :
6-hydroxy-2,5,7,8-tetramethylchroman-2-Carboxylic Acid
Chemical Name :6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid

Calculated chemistry of [ 53188-07-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 68.94
TPSA : 66.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.109 mg/ml ; 0.000435 mol/l
Class : Soluble
Log S (Ali) : -3.9
Solubility : 0.0315 mg/ml ; 0.000126 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.123 mg/ml ; 0.00049 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.05

Safety of [ 53188-07-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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