5'-O-(4,4'-Dimethoxytrityl)-N-isobutyryl-2'-deoxyguanosine-3'-(2-cyanoethyl-N,N-diisopropyl)phosphor

Introduction

CAS No. :	93183-15-4	MDL No. :	MFCD00055147
Formula :	C44H54N7O8P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDRMKYVTIFSDPR-MMROLVBFSA-N
M.W :	839.92	Pubchem ID :	135447702
Synonyms :		Chemical Name :	5'-O-(4,4'-Dimethoxytrityl)-N-isobutyryl-2'-deoxyguanosine-3'-(2-cyanoethyl-N,N-diisopropyl)phosphoramidite

Physicochemical Properties

Num. heavy atoms :	60
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.43
Num. rotatable bonds :	20
Num. H-bond acceptors :	12.0
Num. H-bond donors :	2.0
Molar Refractivity :	229.81
TPSA :	188.67 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.79
Log Po/w (XLOGP3) :	6.07
Log Po/w (WLOGP) :	7.07
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	6.17
Consensus Log Po/w :	5.05

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	5.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.88
Solubility :	0.000011 mg/ml ; 0.000000013 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.81
Solubility :	0.000000129 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.03
Solubility :	0.0000000078 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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