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[ CAS No. 330671-29-9 ] {[proInfo.proName]}

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Chemical Structure| 330671-29-9
Chemical Structure| 330671-29-9
Structure of 330671-29-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 330671-29-9 ]

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Product Details of [ 330671-29-9 ]

CAS No. :330671-29-9 MDL No. :MFCD08458501
Formula : C9H20F6NP Boiling Point : No data available
Linear Structure Formula :- InChI Key :HCGXEKKFZYYPFF-UHFFFAOYSA-N
M.W : 287.23 Pubchem ID :53316409
Synonyms :

Calculated chemistry of [ 330671-29-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.7
TPSA : 13.59 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.24
Log Po/w (WLOGP) : 7.55
Log Po/w (MLOGP) : -0.66
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.72
Solubility : 0.00542 mg/ml ; 0.0000189 mol/l
Class : Moderately soluble
Log S (Ali) : -5.27
Solubility : 0.00153 mg/ml ; 0.00000532 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.282 mg/ml ; 0.000982 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 330671-29-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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