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[ CAS No. 699-99-0 ] {[proInfo.proName]}

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Chemical Structure| 699-99-0
Chemical Structure| 699-99-0
Structure of 699-99-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 699-99-0 ]

CAS No. :699-99-0 MDL No. :MFCD00797829
Formula : C9H7FO Boiling Point : No data available
Linear Structure Formula :- InChI Key :HOMSJDBZHCPYHY-UHFFFAOYSA-N
M.W : 150.15 Pubchem ID :12174986
Synonyms :

Calculated chemistry of [ 699-99-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.45
TPSA : 17.07 ?2

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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.771 mg/ml ; 0.00513 mol/l
Class : Soluble
Log S (Ali) : -1.75
Solubility : 2.69 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0632 mg/ml ; 0.000421 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 699-99-0 ]

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