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[ CAS No. 52214-84-3 ] {[proInfo.proName]}

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Chemical Structure| 52214-84-3
Chemical Structure| 52214-84-3
Structure of 52214-84-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 52214-84-3 ]

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Product Details of [ 52214-84-3 ]

CAS No. :52214-84-3 MDL No. :MFCD00467135
Formula : C13H14Cl2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KPSRODZRAIWAKH-UHFFFAOYSA-N
M.W : 289.15 Pubchem ID :2763
Synonyms :
Win 35833
Chemical Name :2-(4-(2,2-Dichlorocyclopropyl)phenoxy)-2-methylpropanoic acid

Calculated chemistry of [ 52214-84-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.26
TPSA : 46.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.42
Log Po/w (WLOGP) : 3.59
Log Po/w (MLOGP) : 2.65
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 3.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.77
Solubility : 0.0491 mg/ml ; 0.00017 mol/l
Class : Soluble
Log S (Ali) : -4.08
Solubility : 0.0242 mg/ml ; 0.0000837 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0205 mg/ml ; 0.000071 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.41

Safety of [ 52214-84-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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