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[ CAS No. 6032-32-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6032-32-2
Chemical Structure| 6032-32-2
Structure of 6032-32-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 6032-32-2 ]

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Product Details of [ 6032-32-2 ]

CAS No. :6032-32-2 MDL No. :MFCD06797143
Formula : C13H18O7 Boiling Point : -
Linear Structure Formula :- InChI Key :SIXFVXJMCGPTRB-UJPOAAIJSA-N
M.W : 286.28 Pubchem ID :80131
Synonyms :

Calculated chemistry of [ 6032-32-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 4
Num. H-bond acceptors : 7.0
Num. H-bond donors : 4.0
Molar Refractivity : 67.08
TPSA : 108.61 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) : -8.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : -0.73
Log Po/w (WLOGP) : -1.13
Log Po/w (MLOGP) : -1.21
Log Po/w (SILICOS-IT) : -0.7
Consensus Log Po/w : -0.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 22.1 mg/ml ; 0.0771 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 24.1 mg/ml ; 0.0842 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.34
Solubility : 130.0 mg/ml ; 0.455 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.28

Safety of [ 6032-32-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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