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[ CAS No. 6297-22-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6297-22-9
Chemical Structure| 6297-22-9
Structure of 6297-22-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6297-22-9 ]

CAS No. :6297-22-9 MDL No. :MFCD00270324
Formula : C8H12O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BLYKGTCYDJZLFB-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :226643
Synonyms :

Calculated chemistry of [ 6297-22-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.94
TPSA : 43.37 ?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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 0.25
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.83
Solubility : 22.9 mg/ml ; 0.147 mol/l
Class : Very soluble
Log S (Ali) : -0.72
Solubility : 29.7 mg/ml ; 0.19 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.27
Solubility : 8.43 mg/ml ; 0.054 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 6297-22-9 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H227-H315-H319-H335 Packing Group:
GHS Pictogram:
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