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[ CAS No. 701-83-7 ] {[proInfo.proName]}

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Chemical Structure| 701-83-7
Chemical Structure| 701-83-7
Structure of 701-83-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 701-83-7 ]

CAS No. :701-83-7 MDL No. :MFCD00142578
Formula : C8H7FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IAWZWMGUTKRLQB-UHFFFAOYSA-N
M.W : 154.14 Pubchem ID :136542
Synonyms :

Calculated chemistry of [ 701-83-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.9
TPSA : 26.3 ?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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.06 mg/ml ; 0.00686 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 1.9 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.282 mg/ml ; 0.00183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 701-83-7 ]

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