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[ CAS No. 865149-76-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 865149-76-4
Chemical Structure| 865149-76-4
Chemical Structure| 865149-76-4
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Product Details of [ 865149-76-4 ]

CAS No. :865149-76-4 MDL No. :MFCD03412193
Formula : C7H6ClF2NO Boiling Point : -
Linear Structure Formula :- InChI Key :MTIWWUWDZARWTH-UHFFFAOYSA-N
M.W : 193.58 Pubchem ID :44717498
Synonyms :

Calculated chemistry of [ 865149-76-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.45
TPSA : 35.25 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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.178 mg/ml ; 0.000921 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.126 mg/ml ; 0.000651 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.191 mg/ml ; 0.000989 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 865149-76-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:
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