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[ CAS No. 131055-85-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 131055-85-1
Chemical Structure| 131055-85-1
Chemical Structure| 131055-85-1
Structure of 131055-85-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131055-85-1 ]

CAS No. :131055-85-1 MDL No. :MFCD13689264
Formula : C9H10FNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SWHNFGFHPPSJAP-UHFFFAOYSA-N
M.W : 215.18 Pubchem ID :53255561
Synonyms :

Calculated chemistry of [ 131055-85-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.41
TPSA : 64.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.38 mg/ml ; 0.00642 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.5 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.39 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 131055-85-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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