175865-59-5 (2S)-2-((2-Amino-6-oxo-1H-purin-9(6H)-yl)methoxy)-3-hydroxypropyl 2-amino-3-methylbutano

Introduction

CAS No. :	175865-59-5	MDL No. :	MFCD08460118
Formula :	C14H23ClN6O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZORWARFPXPVJLW-MTFPJWTKSA-N
M.W :	390.82	Pubchem ID :	135413534
Synonyms :	Valganciclovir (hydrochloride);Ro 107-9070/194;Valganciclovir hydrochloride	Chemical Name :	(2S)-2-((2-Amino-6-oxo-1H-purin-9(6H)-yl)methoxy)-3-hydroxypropyl 2-amino-3-methylbutanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.57
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	95.48
TPSA :	171.37 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 :	No
Log Kp (skin permeation) :	-8.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	-0.78
Log Po/w (MLOGP) :	-1.02
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	-0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	3.63 mg/ml ; 0.00928 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.184 mg/ml ; 0.000472 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	13.0 mg/ml ; 0.0333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.05

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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