194154-40-0|2-((2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy)-3-hydroxypropyl ((benzyloxy)carbony

Introduction

CAS No. :	194154-40-0	MDL No. :	MFCD13194862
Formula :	C22H28N6O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	488.49	Pubchem ID :	-
Synonyms :	N-Carbobenzyloxy-L-valinyl-ganciclovir; CBz-Valganciclovir;Cbz-Valine ganciclovir	Chemical Name :	2-((2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy)-3-hydroxypropyl ((benzyloxy)carbonyl)-L-valinate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.41
Num. rotatable bonds :	14
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	124.38
TPSA :	183.68 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.85

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	1.06 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0413 mg/ml ; 0.0000846 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.0206 mg/ml ; 0.0000421 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.68

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

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