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[ CAS No. 1090553-79-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1090553-79-9
Chemical Structure| 1090553-79-9
Chemical Structure| 1090553-79-9
Structure of 1090553-79-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1090553-79-9 ]

CAS No. :1090553-79-9 MDL No. :MFCD11810428
Formula : C12H13FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DKJXCIWYFJGWQR-UHFFFAOYSA-N
M.W : 208.23 Pubchem ID :40143987
Synonyms :

Calculated chemistry of [ 1090553-79-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.45
TPSA : 26.3 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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.4
Consensus Log Po/w : 2.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.245 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.259 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0289 mg/ml ; 0.000139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 1090553-79-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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