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[ CAS No. 229178-74-9 ] {[proInfo.proName]}

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Chemical Structure| 229178-74-9
Chemical Structure| 229178-74-9
Structure of 229178-74-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 229178-74-9 ]

CAS No. :229178-74-9 MDL No. :MFCD11040446
Formula : C7H3F2IO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LBYMGWJMJSYYKG-UHFFFAOYSA-N
M.W : 284.00 Pubchem ID :50997881
Synonyms :

Calculated chemistry of [ 229178-74-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.03
TPSA : 37.3 ?2

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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 3.36
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.126 mg/ml ; 0.000443 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.54 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.15 mg/ml ; 0.00053 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.77

Safety of [ 229178-74-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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