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[ CAS No. 6917-35-7 ] {[proInfo.proName]}

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Chemical Structure| 6917-35-7
Chemical Structure| 6917-35-7
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Product Details of [ 6917-35-7 ]

CAS No. :6917-35-7 MDL No. :MFCD00077932
Formula : C6H12O6 Boiling Point : -
Linear Structure Formula :- InChI Key :CDAISMWEOUEBRE-UHFFFAOYSA-N
M.W : 180.16 Pubchem ID :892
Synonyms :

Calculated chemistry of [ 6917-35-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 6.0
Molar Refractivity : 35.81
TPSA : 121.38 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.31
Log Po/w (XLOGP3) : -3.71
Log Po/w (WLOGP) : -3.83
Log Po/w (MLOGP) : -3.16
Log Po/w (SILICOS-IT) : -2.95
Consensus Log Po/w : -2.67

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.38
Solubility : 4320.0 mg/ml ; 24.0 mol/l
Class : Highly soluble
Log S (Ali) : 1.75
Solubility : 10100.0 mg/ml ; 56.2 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 3.29
Solubility : 348000.0 mg/ml ; 1930.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.53

Safety of [ 6917-35-7 ]

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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