1-((2R,4S,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-5-methy

Introduction

CAS No. :	40615-39-2	MDL No. :	MFCD00010113
Formula :	C31H32N2O7	Boiling Point :	-
Linear Structure Formula :	(C4H5O)(OH)(CH2OC(C6H5)((C6H4)OCH3)2)(C4H2N2(O)2(CH3))	InChI Key :	UBTJZUKVKGZHAD-UPRLRBBYSA-N
M.W :	544.60	Pubchem ID :	162419
Synonyms :	5'-O-DMT-dT;5'-O-(4,4'-Dimethoxytrityl)thymidine;40615-39-2;DMTrT;DMT-T;5′-O-(4,4′-Dimethoxytrityl)thymidine	Chemical Name :	1-((2R,4S,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.29
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	149.13
TPSA :	112.01 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 :	Yes
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.09
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	3.35

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.23
Solubility :	0.00323 mg/ml ; 0.00000592 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00188 mg/ml ; 0.00000345 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.38
Solubility :	0.00000227 mg/ml ; 0.0000000042 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.28

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

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