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[ CAS No. 220353-22-0 ] {[proInfo.proName]}

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Chemical Structure| 220353-22-0
Chemical Structure| 220353-22-0
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Product Details of [ 220353-22-0 ]

CAS No. :220353-22-0 MDL No. :MFCD12197391
Formula : C6H6ClF2NO Boiling Point : -
Linear Structure Formula :- InChI Key :FSPHUCZMDAKFRL-UHFFFAOYSA-N
M.W :181.57 Pubchem ID :22926320
Synonyms :

Calculated chemistry of [ 220353-22-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.75
TPSA : 46.25 Ų

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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.5 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.596 mg/ml ; 0.00328 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.82 mg/ml ; 0.01 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 220353-22-0 ]

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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