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[ CAS No. 1243391-44-7 ] {[proInfo.proName]}

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Chemical Structure| 1243391-44-7
Chemical Structure| 1243391-44-7
Structure of 1243391-44-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1243391-44-7 ]

CAS No. :1243391-44-7 MDL No. :MFCD16999961
Formula : C11H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :CPGNRCZMIIWDPZ-UHFFFAOYSA-N
M.W : 208.21 Pubchem ID :69648375
Synonyms :

Calculated chemistry of [ 1243391-44-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.22
TPSA : 66.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.606 mg/ml ; 0.00291 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.127 mg/ml ; 0.000609 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.95
Solubility : 2.35 mg/ml ; 0.0113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 1243391-44-7 ]

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

Historical Records

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