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[ CAS No. 1095-77-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1095-77-8
Chemical Structure| 1095-77-8
Structure of 1095-77-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1095-77-8 ]

CAS No. :1095-77-8 MDL No. :MFCD00042597
Formula : C17H14F6 Boiling Point : -
Linear Structure Formula :- InChI Key :OWEIAGSMFHSSES-UHFFFAOYSA-N
M.W : 332.28 Pubchem ID :621931
Synonyms :

Calculated chemistry of [ 1095-77-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.71
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.25
Log Po/w (XLOGP3) : 6.6
Log Po/w (WLOGP) : 8.24
Log Po/w (MLOGP) : 5.86
Log Po/w (SILICOS-IT) : 6.36
Consensus Log Po/w : 6.06

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.18
Solubility : 0.000219 mg/ml ; 0.00000066 mol/l
Class : Poorly soluble
Log S (Ali) : -6.4
Solubility : 0.000132 mg/ml ; 0.000000398 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.48
Solubility : 0.000011 mg/ml ; 0.000000033 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 1095-77-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P321-P322-P330-P332+P313-P337+P313-P362-P363-P403+P233-P403+P235-P405-P501 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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