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4,4',4''-(2-Chloroethene-1,1,2-triyl)tris(methoxybenzene)

4,4',4''-(2-Chloroethene-1,1,2-triyl)tris(methoxybenzene)

CAS No. :569-57-3MDL No. :MFCD00048044Formula :C23H21ClO3Boiling Point :-Linear Structure Formula :-InChI Key :BFPSDSIWY

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CAS No. :569-57-3 Brand :Qitai
Formula :C23H21ClO3 M.W :380.86

Introduction

CAS No. :569-57-3 MDL No. :MFCD00048044
Formula : C23H21ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BFPSDSIWYFKGBC-UHFFFAOYSA-N
M.W : 380.86 Pubchem ID :11289
Synonyms :
NSC 10108;tri-p-anisylchloroethylene;Rianil;Metace;Anisene;Hormonisene;Clorotrisin;Clorestrolo;Khlortrianizen;Chlorotrianizen;Chlorestrolo;Chlorotrianisine;Chlortrianizen;Chlortrianisestrol;CTA;TACE;tris(p-methoxyphenyl)chloroethylene
Chemical Name :4,4',4''-(2-Chloroethene-1,1,2-triyl)tris(methoxybenzene)

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.13
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 110.57
TPSA : 27.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.27
Log Po/w (XLOGP3) : 6.41
Log Po/w (WLOGP) : 5.87
Log Po/w (MLOGP) : 4.34
Log Po/w (SILICOS-IT) : 5.87
Consensus Log Po/w : 5.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.34
Solubility : 0.000175 mg/ml ; 0.00000046 mol/l
Class : Poorly soluble
Log S (Ali) : -6.78
Solubility : 0.0000626 mg/ml ; 0.000000164 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.46
Solubility : 0.00000133 mg/ml ; 0.0000000035 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.72
Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335-H351-H361 Packing Group:
GHS Pictogram:

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