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[ CAS No. 84478-76-2 ] {[proInfo.proName]}

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Chemical Structure| 84478-76-2
Chemical Structure| 84478-76-2
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Product Details of [ 84478-76-2 ]

CAS No. :84478-76-2 MDL No. :MFCD03425810
Formula : C7H5ClFNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CRONHBXGPYQWHX-UHFFFAOYSA-N
M.W : 205.57 Pubchem ID :2779295
Synonyms :

Calculated chemistry of [ 84478-76-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.72
TPSA : 55.05 ?2

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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.279 mg/ml ; 0.00136 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.116 mg/ml ; 0.000563 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.321 mg/ml ; 0.00156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 84478-76-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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