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[ CAS No. 41014-93-1 ] {[proInfo.proName]}

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Chemical Structure| 41014-93-1
Chemical Structure| 41014-93-1
Structure of 41014-93-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 41014-93-1 ]

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Product Details of [ 41014-93-1 ]

CAS No. :41014-93-1 MDL No. :MFCD11975325
Formula : C5H10O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JRHWHSJDIILJAT-BYPYZUCNSA-N
M.W : 118.13 Pubchem ID :6950703
Synonyms :

Calculated chemistry of [ 41014-93-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 29.08
TPSA : 57.53 ?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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.23
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : -0.13
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.66
Solubility : 26.0 mg/ml ; 0.22 mol/l
Class : Very soluble
Log S (Ali) : -1.23
Solubility : 7.02 mg/ml ; 0.0594 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.13
Solubility : 159.0 mg/ml ; 1.34 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 41014-93-1 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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