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[ CAS No. 847756-88-1 ] {[proInfo.proName]}

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Chemical Structure| 847756-88-1
Chemical Structure| 847756-88-1
Structure of 847756-88-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 847756-88-1 ]

CAS No. :847756-88-1 MDL No. :MFCD03788417
Formula : C7H5BClF3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OCHKTAGGJMWISO-UHFFFAOYSA-N
M.W : 224.37 Pubchem ID :3772958
Synonyms :

Calculated chemistry of [ 847756-88-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.28
TPSA : 40.46 ?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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 0.97
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.289 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.333 mg/ml ; 0.00148 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.357 mg/ml ; 0.00159 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 847756-88-1 ]

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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