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[ CAS No. 16089-48-8 ] {[proInfo.proName]}

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Chemical Structure| 16089-48-8
Chemical Structure| 16089-48-8
Structure of 16089-48-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16089-48-8 ]

CAS No. :16089-48-8 MDL No. :MFCD00064993
Formula : C9H7KO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IWHVCHNCTHGORM-UHDJGPCESA-M
M.W : 186.25 Pubchem ID :23675459
Synonyms :

Calculated chemistry of [ 16089-48-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.17
TPSA : 40.13 ?2

Pharmacokinetics

GI absorption : High
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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : -5.43
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 0.34
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.496 mg/ml ; 0.00266 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.463 mg/ml ; 0.00249 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.84
Solubility : 2.69 mg/ml ; 0.0145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 16089-48-8 ]

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