(2R,3S,5R)-2-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidi

Introduction

CAS No. :	98796-51-1	MDL No. :	MFCD00055063
Formula :	C40H49N4O8P	Boiling Point :	-
Linear Structure Formula :	((C4H2N2)(O)2CH3)(C4H5O)(CH2O(C(C6H5)(C6H4OCH3)2))OP(N(CH(CH3)2)2)OCH2CH2CN	InChI Key :	UNOTXUFIWPRZJX-CEXSRUIHSA-N
M.W :	744.81	Pubchem ID :	9940288
Synonyms :		Chemical Name :	(2R,3S,5R)-2-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite

Physicochemical Properties

Num. heavy atoms :	53
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.42
Num. rotatable bonds :	17
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	204.02
TPSA :	150.86 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.12
Log Po/w (XLOGP3) :	5.65
Log Po/w (WLOGP) :	6.39
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	6.5
Consensus Log Po/w :	5.14

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.23
Solubility :	0.0000438 mg/ml ; 0.0000000588 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.58
Solubility :	0.00000195 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.14
Solubility :	0.0000000535 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.01

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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