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[ CAS No. 223562-52-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 223562-52-5
Chemical Structure| 223562-52-5
Chemical Structure| 223562-52-5
Structure of 223562-52-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 223562-52-5 ]

CAS No. :223562-52-5 MDL No. :MFCD18826068
Formula : C10H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XBPVNJYEOFCIMB-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :45084953
Synonyms :

Calculated chemistry of [ 223562-52-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.14
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) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 2.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.246 mg/ml ; 0.00154 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.129 mg/ml ; 0.000804 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.23
Solubility : 0.945 mg/ml ; 0.0059 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 223562-52-5 ]

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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