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[ CAS No. 83141-11-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 83141-11-1
Chemical Structure| 83141-11-1
Structure of 83141-11-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 83141-11-1 ]

CAS No. :83141-11-1 MDL No. :MFCD07368833
Formula : C7H5F2NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ORSUTLAFOCNIDY-UHFFFAOYSA-N
M.W : 173.12 Pubchem ID :18405352
Synonyms :

Calculated chemistry of [ 83141-11-1 ]      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 : 2.0
Molar Refractivity : 37.72
TPSA : 63.32 ?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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.81
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.57 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -1.89
Solubility : 2.24 mg/ml ; 0.013 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.97
Solubility : 1.87 mg/ml ; 0.0108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 83141-11-1 ]

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