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[ CAS No. 704208-25-3 ] {[proInfo.proName]}

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Chemical Structure| 704208-25-3
Chemical Structure| 704208-25-3
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Product Details of [ 704208-25-3 ]

CAS No. :704208-25-3 MDL No. :MFCD11656623
Formula : C10H10F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :MMCIPVIZAJIRKM-UHFFFAOYSA-N
M.W : 217.19 Pubchem ID :46835421
Synonyms :

Calculated chemistry of [ 704208-25-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.3
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.611 mg/ml ; 0.00281 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.5 mg/ml ; 0.00693 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.116 mg/ml ; 0.000535 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 704208-25-3 ]

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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