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[ CAS No. 1996-88-9 ] {[proInfo.proName]}

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Chemical Structure| 1996-88-9
Chemical Structure| 1996-88-9
Structure of 1996-88-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1996-88-9 ]

CAS No. :1996-88-9 MDL No. :MFCD00042307
Formula : C14H9F17O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HBZFBSFGXQBQTB-UHFFFAOYSA-N
M.W : 532.19 Pubchem ID :160606
Synonyms :

Calculated chemistry of [ 1996-88-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.79
Num. rotatable bonds : 12
Num. H-bond acceptors : 19.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.39
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.96
Log Po/w (XLOGP3) : 7.25
Log Po/w (WLOGP) : 13.65
Log Po/w (MLOGP) : 5.58
Log Po/w (SILICOS-IT) : 7.67
Consensus Log Po/w : 7.62

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -6.92
Solubility : 0.0000647 mg/ml ; 0.000000122 mol/l
Class : Poorly soluble
Log S (Ali) : -7.63
Solubility : 0.0000126 mg/ml ; 0.0000000236 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.13
Solubility : 0.000392 mg/ml ; 0.000000736 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.2

Safety of [ 1996-88-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362+P364 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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