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[ CAS No. 78086-72-3 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 78086-72-3
Chemical Structure| 78086-72-3
Structure of 78086-72-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 78086-72-3 ]

CAS No. :78086-72-3 MDL No. :MFCD00077802
Formula : C8H14O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AELKYRWKHKGMAD-NTSWFWBYSA-N
M.W : 174.19 Pubchem ID :853434
Synonyms :

Calculated chemistry of [ 78086-72-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.95
TPSA : 44.76 Ų

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) : 2.37
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.3
Solubility : 8.76 mg/ml ; 0.0503 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 8.12 mg/ml ; 0.0466 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.95
Solubility : 19.4 mg/ml ; 0.111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.36

Safety of [ 78086-72-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:
GHS Pictogram:
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