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[ CAS No. 114776-15-7 ] {[proInfo.proName]}

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Chemical Structure| 114776-15-7
Chemical Structure| 114776-15-7
Structure of 114776-15-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 114776-15-7 ]

CAS No. :114776-15-7 MDL No. :MFCD04115715
Formula : C7H3ClFNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SYZKAFCPWNFONG-UHFFFAOYSA-N
M.W : 219.55 Pubchem ID :7210828
Synonyms :

Calculated chemistry of [ 114776-15-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.19
TPSA : 83.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.75
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.488 mg/ml ; 0.00222 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.091 mg/ml ; 0.000414 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.93 mg/ml ; 0.00881 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 114776-15-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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