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[ CAS No. 22395-22-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22395-22-8
Chemical Structure| 22395-22-8
Structure of 22395-22-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 22395-22-8 ]

CAS No. :22395-22-8 MDL No. :MFCD00017462
Formula : C16H12O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QKNDCRMJDZLFEG-UHFFFAOYSA-N
M.W : 252.26 Pubchem ID :466268
Synonyms :
Chemical Name :7-Methoxy-2-phenyl-4H-chromen-4-one

Calculated chemistry of [ 22395-22-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.06
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.41
TPSA : 39.44 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.83
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 4.02
Consensus Log Po/w : 3.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.38
Solubility : 0.0104 mg/ml ; 0.0000413 mol/l
Class : Moderately soluble
Log S (Ali) : -4.48
Solubility : 0.00838 mg/ml ; 0.0000332 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.26
Solubility : 0.000138 mg/ml ; 0.000000548 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.93

Safety of [ 22395-22-8 ]

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