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[ CAS No. 206362-87-0 ] {[proInfo.proName]}

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Chemical Structure| 206362-87-0
Chemical Structure| 206362-87-0
Structure of 206362-87-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 206362-87-0 ]

CAS No. :206362-87-0 MDL No. :MFCD00209299
Formula : C8H6ClFO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZVXWVVRTWLVZKV-UHFFFAOYSA-N
M.W : 188.58 Pubchem ID :2780856
Synonyms :

Calculated chemistry of [ 206362-87-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.69
TPSA : 26.3 ?2

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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.284 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.378 mg/ml ; 0.00201 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.0803 mg/ml ; 0.000426 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 206362-87-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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