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[ CAS No. 7697-23-6 ] {[proInfo.proName]}

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Chemical Structure| 7697-23-6
Chemical Structure| 7697-23-6
Structure of 7697-23-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 7697-23-6 ]

CAS No. :7697-23-6 MDL No. :MFCD03092906
Formula : C8H7FO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ALFWHEYHCZRVLO-UHFFFAOYSA-N
M.W : 154.14 Pubchem ID :2736145
Synonyms :

Calculated chemistry of [ 7697-23-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.33
TPSA : 37.3 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) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.171 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.0715 mg/ml ; 0.000464 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.583 mg/ml ; 0.00378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 7697-23-6 ]

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