(2R,3R,4R)-2,3,5-Tris(benzyloxy)-4-hydroxypentanal

Introduction

CAS No. :	54623-25-5	MDL No. :	MFCD03425640
Formula :	C26H28O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUCNSIRQCBFBHF-UODIDJSMSA-N
M.W :	420.50	Pubchem ID :	13965933
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.27
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.65
TPSA :	64.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0346 mg/ml ; 0.0000822 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.32
Solubility :	0.0201 mg/ml ; 0.0000479 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.69
Solubility :	0.00000851 mg/ml ; 0.0000000202 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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