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[ CAS No. 71830-06-3 ] {[proInfo.proName]}

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Chemical Structure| 71830-06-3
Chemical Structure| 71830-06-3
Structure of 71830-06-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 71830-06-3 ]

CAS No. :71830-06-3 MDL No. :MFCD19228332
Formula : C6H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :RDSNBKRWKBMPOP-BYPYZUCNSA-N
M.W : 128.13 Pubchem ID :854143
Synonyms :

Calculated chemistry of [ 71830-06-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.81
TPSA : 54.37 ?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) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.7
Log Po/w (XLOGP3) : -0.43
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : -0.11
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : 0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.3
Solubility : 64.6 mg/ml ; 0.504 mol/l
Class : Very soluble
Log S (Ali) : -0.25
Solubility : 72.6 mg/ml ; 0.567 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.26
Solubility : 70.2 mg/ml ; 0.548 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 71830-06-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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