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[ CAS No. 946598-40-9 ] {[proInfo.proName]}

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Chemical Structure| 946598-40-9
Chemical Structure| 946598-40-9
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Product Details of [ 946598-40-9 ]

CAS No. :946598-40-9 MDL No. :MFCD11040390
Formula : C11H12FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NEWHCWSPQLPAIR-UHFFFAOYSA-N
M.W : 225.22 Pubchem ID :53393439
Synonyms :

Calculated chemistry of [ 946598-40-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.09
TPSA : 49.77 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.771 mg/ml ; 0.00342 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.936 mg/ml ; 0.00416 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.24
Solubility : 1.28 mg/ml ; 0.0057 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 946598-40-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:
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