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8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one

8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one

CAS No. :55779-48-1MDL No. :MFCD00467176Formula :C26H21N3O3Boiling Point :-Linear Structure Formula :-InChI Key :LNCOEGV

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CAS No. :55779-48-1 Brand :Qitai
Formula :C26H21N3O3 M.W :423.46

Introduction

CAS No. :55779-48-1 MDL No. :MFCD00467176
Formula : C26H21N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LNCOEGVEEQDKGX-UHFFFAOYSA-N
M.W : 423.46 Pubchem ID :135445694
Synonyms :
Luciferin (Oplophorus);Preluciferin (Watasenia);Coelenterazine, Coelenterazine;CLZN;Oplophorus, luciferin
Chemical Name :8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 27
Fraction Csp3 : 0.08
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 124.2
TPSA : 90.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.07
Log Po/w (XLOGP3) : 4.4
Log Po/w (WLOGP) : 4.28
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 4.87
Consensus Log Po/w : 3.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.53
Solubility : 0.00124 mg/ml ; 0.00000294 mol/l
Class : Moderately soluble
Log S (Ali) : -6.02
Solubility : 0.000404 mg/ml ; 0.000000955 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.73
Solubility : 0.000000785 mg/ml ; 0.0000000018 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.54
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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