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(E)-1,3-Dimethoxy-5-(4-methoxystyryl)benzene

(E)-1,3-Dimethoxy-5-(4-methoxystyryl)benzene

CAS No. :22255-22-7MDL No. :MFCD02093500Formula :C17H18O3Boiling Point :-Linear Structure Formula :-InChI Key :GDHNBPHYV

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CAS No. :22255-22-7 Brand :Qitai
Formula :C17H18O3 M.W :270.32

Introduction

CAS No. :22255-22-7 MDL No. :MFCD02093500
Formula : C17H18O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GDHNBPHYVRHYCC-SNAWJCMRSA-N
M.W : 270.32 Pubchem ID :5388063
Synonyms :
trans-trismethoxy Resveratrol;E-Resveratrol Trimethyl Ether;trans-3,5,4'-trimethoxystilbene;TMS;(E)-5-[2-(4-hydroxyphenyl)ethenyl]-1,3-benzene diol;MR-3;3,4',5-Trimethoxy-trans-stilbene;Tri-O-methylresveratrol
Chemical Name :(E)-1,3-Dimethoxy-5-(4-methoxystyryl)benzene

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.18
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 81.29
TPSA : 27.69 Ų

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 : No
Log Kp (skin permeation) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.58
Log Po/w (XLOGP3) : 4.11
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 3.01
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 3.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.22
Solubility : 0.0163 mg/ml ; 0.0000604 mol/l
Class : Moderately soluble
Log S (Ali) : -4.4
Solubility : 0.0108 mg/ml ; 0.00004 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.39
Solubility : 0.00111 mg/ml ; 0.00000409 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4
Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P391-P403+P233-P405-P501 UN#:3077
Hazard Statements:H315-H318-H335-H410 Packing Group:Ⅲ
GHS Pictogram:

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