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N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine

N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine

CAS No. :68892-41-1MDL No. :MFCD00010059Formula :C35H37N5O7Boiling Point :-Linear Structure Formula :(C2H4C18H15O2C)C5H8

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CAS No. :68892-41-1 Brand :Qitai
Formula :C35H37N5O7 M.W :639.70

Introduction

CAS No. :68892-41-1 MDL No. :MFCD00010059
Formula : C35H37N5O7 Boiling Point : -
Linear Structure Formula :(C2H4C18H15O2C)C5H8O3C9H10N5O2 InChI Key :RMQXDNUKLIDXOS-ZGIBFIJWSA-N
M.W : 639.70 Pubchem ID :135445746
Synonyms :
5'-O-DMT-N2-ibu-dG;N2-Isobutyryl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxyguanosine;iBu-DMT-dG;5'-O-DMT-N2-Isobutyryl-2'-Deoxyguanosine
Chemical Name :N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine

Physicochemical Properties

Num. heavy atoms : 47
Num. arom. heavy atoms : 27
Fraction Csp3 : 0.31
Num. rotatable bonds : 12
Num. H-bond acceptors : 9.0
Num. H-bond donors : 3.0
Molar Refractivity : 174.92
TPSA : 149.82 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.59
Log Po/w (XLOGP3) : 4.27
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 4.2
Consensus Log Po/w : 3.38

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -6.13
Solubility : 0.000475 mg/ml ; 0.000000742 mol/l
Class : Poorly soluble
Log S (Ali) : -7.13
Solubility : 0.0000476 mg/ml ; 0.0000000744 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.3
Solubility : 0.000000322 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.77
Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram: