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[ CAS No. 1866562-06-2 ] {[proInfo.proName]}

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Chemical Structure| 1866562-06-2
Chemical Structure| 1866562-06-2
Structure of 1866562-06-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1866562-06-2 ]

CAS No. :1866562-06-2 MDL No. :N/A
Formula : C9H5ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZQRDNRXPYNBFQB-UHFFFAOYSA-N
M.W : 180.59 Pubchem ID :130534856
Synonyms :

Calculated chemistry of [ 1866562-06-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.35
TPSA : 37.3 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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.34 mg/ml ; 0.00188 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.327 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.47
Solubility : 0.613 mg/ml ; 0.0034 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1866562-06-2 ]

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