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[ CAS No. 129322-81-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 129322-81-2
Chemical Structure| 129322-81-2
Chemical Structure| 129322-81-2
Structure of 129322-81-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 129322-81-2 ]

CAS No. :129322-81-2 MDL No. :MFCD13194254
Formula : C9H6ClF3O Boiling Point : -
Linear Structure Formula :- InChI Key :ZZDCFXOSOMAPMD-UHFFFAOYSA-N
M.W : 222.59 Pubchem ID :14793275
Synonyms :

Calculated chemistry of [ 129322-81-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.65
TPSA : 17.07 Ų

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) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 4.71
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 3.84
Consensus Log Po/w : 3.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.0948 mg/ml ; 0.000426 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.159 mg/ml ; 0.000712 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0127 mg/ml ; 0.0000571 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 129322-81-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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