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[ CAS No. 446-65-1 ] {[proInfo.proName]}

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Chemical Structure| 446-65-1
Chemical Structure| 446-65-1
Structure of 446-65-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 446-65-1 ]

CAS No. :446-65-1 MDL No. :MFCD00233111
Formula : C9H9F3O Boiling Point : -
Linear Structure Formula :- InChI Key :LNYGOJDJKXEXDR-UHFFFAOYSA-N
M.W : 190.16 Pubchem ID :347204
Synonyms :

Calculated chemistry of [ 446-65-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.53
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 3.53
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.278 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.454 mg/ml ; 0.00239 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.136 mg/ml ; 0.000713 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 446-65-1 ]

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