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[ CAS No. 59870-68-7 ] {[proInfo.proName]}

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Chemical Structure| 59870-68-7
Chemical Structure| 59870-68-7
Structure of 59870-68-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 59870-68-7 ]

CAS No. :59870-68-7 MDL No. :MFCD03427694
Formula : C20H20O4 Boiling Point : -
Linear Structure Formula :- InChI Key :LBQIJVLKGVZRIW-ZDUSSCGKSA-N
M.W : 324.37 Pubchem ID :124052
Synonyms :
Q-100692;KB-289522;LS-176045
Chemical Name :(R)-4-(8,8-Dimethyl-2,3,4,8-tetrahydropyrano[2,3-f]chromen-3-yl)benzene-1,3-diol

Calculated chemistry of [ 59870-68-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 93.25
TPSA : 58.92 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.97
Log Po/w (XLOGP3) : 3.89
Log Po/w (WLOGP) : 3.89
Log Po/w (MLOGP) : 2.73
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 3.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.61
Solubility : 0.00804 mg/ml ; 0.0000248 mol/l
Class : Moderately soluble
Log S (Ali) : -4.83
Solubility : 0.00485 mg/ml ; 0.000015 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.95
Solubility : 0.00367 mg/ml ; 0.0000113 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.04

Safety of [ 59870-68-7 ]

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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