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[ CAS No. 24160-53-0 ] {[proInfo.proName]}

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Chemical Structure| 24160-53-0
Chemical Structure| 24160-53-0
Structure of 24160-53-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 24160-53-0 ]

CAS No. :24160-53-0 MDL No. :MFCD00004377
Formula : C12H14O5 Boiling Point : -
Linear Structure Formula :- InChI Key :XCEGAEUDHJEYRY-SNAWJCMRSA-N
M.W : 238.24 Pubchem ID :688363
Synonyms :

Calculated chemistry of [ 24160-53-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.59
TPSA : 64.99 ?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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 1.0 mg/ml ; 0.00421 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.401 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.25
Solubility : 1.34 mg/ml ; 0.00561 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 24160-53-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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