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rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexayl hexakis(dihydrogen phosphate)

rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexayl hexakis(dihydrogen phosphate)

CAS No. :83-86-3MDL No. :MFCD00082309Formula :C6H18O24P6Boiling Point :-Linear Structure Formula :-InChI Key :IMQLKJBTEO

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CAS No. :83-86-3 Brand :Qitai
Formula :C6H18O24P6 M.W :660.04

Introduction

CAS No. :83-86-3 MDL No. :MFCD00082309
Formula : C6H18O24P6 Boiling Point : -
Linear Structure Formula :- InChI Key :IMQLKJBTEOYOSI-UHFFFAOYSA-N
M.W : 660.04 Pubchem ID :890
Synonyms :
Inositol hexaphosphate;SNF472 free acid;Inositol hexakisphosphate;Inositol polyphosphate
Chemical Name :rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexayl hexakis(dihydrogen phosphate)

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 12
Num. H-bond acceptors : 24.0
Num. H-bond donors : 12.0
Molar Refractivity : 101.27
TPSA : 459.42 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -17.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.7
Log Po/w (XLOGP3) : -10.28
Log Po/w (WLOGP) : -3.13
Log Po/w (MLOGP) : -7.36
Log Po/w (SILICOS-IT) : -8.29
Consensus Log Po/w : -6.55

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 5.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 3.34
Solubility : 1430000.0 mg/ml ; 2170.0 mol/l
Class : Highly soluble
Log S (Ali) : 1.47
Solubility : 19400.0 mg/ml ; 29.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 8.57
Solubility : 245000000000.0 mg/ml ; 371000000.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.86
Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 UN#:3261
Hazard Statements:H314-H290 Packing Group:Ⅲ
GHS Pictogram:

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