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[ CAS No. 816449-67-9 ] {[proInfo.proName]}

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Chemical Structure| 816449-67-9
Chemical Structure| 816449-67-9
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Product Details of [ 816449-67-9 ]

CAS No. :816449-67-9 MDL No. :MFCD20659871
Formula : C8H7FO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IMJHSBTXOXRZBD-UHFFFAOYSA-N
M.W : 170.14 Pubchem ID :58938149
Synonyms :

Calculated chemistry of [ 816449-67-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.49
TPSA : 57.53 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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.55
Solubility : 4.81 mg/ml ; 0.0283 mol/l
Class : Very soluble
Log S (Ali) : -1.44
Solubility : 6.12 mg/ml ; 0.036 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.87
Solubility : 2.27 mg/ml ; 0.0134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 816449-67-9 ]

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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