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[ CAS No. 4940-11-8 ] {[proInfo.proName]}

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Chemical Structure| 4940-11-8
Chemical Structure| 4940-11-8
Structure of 4940-11-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4940-11-8 ]

CAS No. :4940-11-8 MDL No. :MFCD00059795
Formula : C7H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YIKYNHJUKRTCJL-UHFFFAOYSA-N
M.W : 140.14 Pubchem ID :21059
Synonyms :
2-Ethyl-3-hydroxy-4H-pyran-4-one
Chemical Name :2-Ethyl-3-hydroxy-4H-pyran-4-one

Calculated chemistry of [ 4940-11-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.77
TPSA : 50.44 ?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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 0.88

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.48
Solubility : 4.6 mg/ml ; 0.0328 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 7.63 mg/ml ; 0.0544 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.05 mg/ml ; 0.0075 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.45

Safety of [ 4940-11-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P301+P312+P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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