98%| A1459473|Formula:C21H24O6|Molecular Weight:372.411750000+ products instock " />

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[ CAS No. 7770-78-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7770-78-7
Chemical Structure| 7770-78-7
Structure of 7770-78-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 7770-78-7 ]

CAS No. :7770-78-7 MDL No. :MFCD00870597
Formula : C21H24O6 Boiling Point : -
Linear Structure Formula :- InChI Key :NQWVSMVXKMHKTF-JKSUJKDBSA-N
M.W : 372.41 Pubchem ID :64981
Synonyms :
(-)-Arctigenin
Chemical Name :(3R,4R)-4-(3,4-Dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one

Calculated chemistry of [ 7770-78-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.38
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 100.6
TPSA : 74.22 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 3.59
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 3.99
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.28
Solubility : 0.0197 mg/ml ; 0.0000528 mol/l
Class : Moderately soluble
Log S (Ali) : -4.84
Solubility : 0.00544 mg/ml ; 0.0000146 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.75
Solubility : 0.000656 mg/ml ; 0.00000176 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.43

Safety of [ 7770-78-7 ]

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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