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[ CAS No. 21193-75-9 ] {[proInfo.proName]}

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Chemical Structure| 21193-75-9
Chemical Structure| 21193-75-9
Structure of 21193-75-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 21193-75-9 ]

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Product Details of [ 21193-75-9 ]

CAS No. :21193-75-9 MDL No. :MFCD00038067
Formula : C6H10O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YVECGMZCTULTIS-HSUXUTPPSA-N
M.W : 146.14 Pubchem ID :2734735
Synonyms :
Chemical Name :(2R,3R,4R)-2-(Hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol

Calculated chemistry of [ 21193-75-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 32.94
TPSA : 69.92 ?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) : -7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : -1.0
Log Po/w (WLOGP) : -1.39
Log Po/w (MLOGP) : -1.66
Log Po/w (SILICOS-IT) : -0.96
Consensus Log Po/w : -0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.05
Solubility : 130.0 mg/ml ; 0.891 mol/l
Class : Very soluble
Log S (Ali) : 0.02
Solubility : 152.0 mg/ml ; 1.04 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.49
Solubility : 4550.0 mg/ml ; 31.1 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.99

Safety of [ 21193-75-9 ]

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