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[ CAS No. 2227205-88-9 ] {[proInfo.proName]}

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Chemical Structure| 2227205-88-9
Chemical Structure| 2227205-88-9
Structure of 2227205-88-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2227205-88-9 ]

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Product Details of [ 2227205-88-9 ]

CAS No. :2227205-88-9 MDL No. :MFCD31695984
Formula : C8H11F4NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JOZKYAXYZDTMHA-UHFFFAOYSA-N
M.W : 229.17 Pubchem ID :134819027
Synonyms :

Calculated chemistry of [ 2227205-88-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 1
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.93
TPSA : 49.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : -0.79
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.7
Solubility : 46.0 mg/ml ; 0.201 mol/l
Class : Very soluble
Log S (Ali) : 0.23
Solubility : 392.0 mg/ml ; 1.71 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.57
Solubility : 6.13 mg/ml ; 0.0267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 2227205-88-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
Same Skeleton Products
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