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[ CAS No. 18872-49-6 ] {[proInfo.proName]}

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Chemical Structure| 18872-49-6
Chemical Structure| 18872-49-6
Structure of 18872-49-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 18872-49-6 ]

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Product Details of [ 18872-49-6 ]

CAS No. :18872-49-6 MDL No. :MFCD22380593
Formula : C22H17O4P Boiling Point : No data available
Linear Structure Formula :- InChI Key :JSJUBNHZCFKUKY-UHFFFAOYSA-N
M.W : 376.34 Pubchem ID :20191209
Synonyms :

Calculated chemistry of [ 18872-49-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 106.32
TPSA : 54.57 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.59
Log Po/w (XLOGP3) : 6.54
Log Po/w (WLOGP) : 6.48
Log Po/w (MLOGP) : 4.51
Log Po/w (SILICOS-IT) : 4.38
Consensus Log Po/w : 5.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.5
Solubility : 0.000119 mg/ml ; 0.000000316 mol/l
Class : Poorly soluble
Log S (Ali) : -7.48
Solubility : 0.0000124 mg/ml ; 0.0000000328 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.29
Solubility : 0.00000194 mg/ml ; 0.0000000052 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.94

Safety of [ 18872-49-6 ]

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