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[ CAS No. 121219-07-6 ] {[proInfo.proName]}

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Chemical Structure| 121219-07-6
Chemical Structure| 121219-07-6
Structure of 121219-07-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 121219-07-6 ]

CAS No. :121219-07-6 MDL No. :MFCD07368737
Formula : C8H8F2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :AVOGLGBKOFOSBN-UHFFFAOYSA-N
M.W : 158.15 Pubchem ID :2782928
Synonyms :

Calculated chemistry of [ 121219-07-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.66
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.78

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.361 mg/ml ; 0.00228 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.797 mg/ml ; 0.00504 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.48
Solubility : 0.053 mg/ml ; 0.000335 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 121219-07-6 ]

Signal Word:Warning Class:
Precautionary Statements:P273 UN#:
Hazard Statements:H302-H412 Packing Group:
GHS Pictogram:
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