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[ CAS No. 84380-01-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 84380-01-8
Chemical Structure| 84380-01-8
Structure of 84380-01-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 84380-01-8 ]

CAS No. :84380-01-8 MDL No. :MFCD09838262
Formula : C12H16O7 Boiling Point : -
Linear Structure Formula :- InChI Key :BJRNKVDFDLYUGJ-ZIQFBCGOSA-N
M.W : 272.25 Pubchem ID :158637
Synonyms :
4-Hydroxyphenyl α-D-glucopyranoside;α-Arbutin;4-Hydroxyphenyl α-Glucopyranoside;4'-Hydroxyphenyl α-Glucoside;Hydroquinone O-α-D-Glucopyranoside;Hydroquinone α-Glucoside;4-hydroxyphenyl-D-lucopyranoside;alpha-Arbutoside

Calculated chemistry of [ 84380-01-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 62.61
TPSA : 119.61 Ų

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) : -8.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : -1.35
Log Po/w (WLOGP) : -1.43
Log Po/w (MLOGP) : -1.49
Log Po/w (SILICOS-IT) : -1.22
Consensus Log Po/w : -0.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.71
Solubility : 52.7 mg/ml ; 0.194 mol/l
Class : Very soluble
Log S (Ali) : -0.66
Solubility : 59.3 mg/ml ; 0.218 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.36
Solubility : 618.0 mg/ml ; 2.27 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.18

Safety of [ 84380-01-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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