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[ CAS No. 124-17-4 ] {[proInfo.proName]}

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Chemical Structure| 124-17-4
Chemical Structure| 124-17-4
Structure of 124-17-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 124-17-4 ]

CAS No. :124-17-4 MDL No. :MFCD00009458
Formula : C10H20O4 Boiling Point : -
Linear Structure Formula :- InChI Key :VXQBJTKSVGFQOL-UHFFFAOYSA-N
M.W : 204.26 Pubchem ID :31288
Synonyms :

Calculated chemistry of [ 124-17-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.64
TPSA : 44.76 ?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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.25
Log Po/w (XLOGP3) : 1.07
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.12
Solubility : 15.5 mg/ml ; 0.0758 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 5.11 mg/ml ; 0.025 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.66
Solubility : 0.443 mg/ml ; 0.00217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.33

Safety of [ 124-17-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H315-H319 Packing Group:N/A
GHS Pictogram:
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