(2S,3R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(((benzyloxy)(hydroxy)phosphoryl)oxy)butanoi

Introduction

CAS No. :	175291-56-2	MDL No. :	MFCD00797870
Formula :	C26H26NO8P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOFDVXHILSPFNS-OSPHWJPCSA-N
M.W :	511.46	Pubchem ID :	15224585
Synonyms :		Chemical Name :	(2S,3R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(((benzyloxy)(hydroxy)phosphoryl)oxy)butanoic acid

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	12
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	131.27
TPSA :	141.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	4.55
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	3.03

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.71
Solubility :	0.00992 mg/ml ; 0.0000194 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.01
Solubility :	0.000496 mg/ml ; 0.00000097 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.61
Solubility :	0.000125 mg/ml ; 0.000000244 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.07

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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