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

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:

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