(2R,3S,4S)-2,3,4,5-Tetrahydroxypentanal

Introduction

CAS No. :	5328-37-0	MDL No. :	MFCD00135866
Formula :	C5H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYMYPHUHKUWMLA-VAYJURFESA-N
M.W :	150.13	Pubchem ID :	5460291
Synonyms :	Pectinose;DL-Arabinose	Chemical Name :	(2R,3S,4S)-2,3,4,5-Tetrahydroxypentanal

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	31.0
TPSA :	97.99 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.65
Log Po/w (XLOGP3) :	-2.32
Log Po/w (WLOGP) :	-2.74
Log Po/w (MLOGP) :	-2.48
Log Po/w (SILICOS-IT) :	-1.29
Consensus Log Po/w :	-1.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.95
Solubility :	1350.0 mg/ml ; 9.01 mol/l
Class :	Highly soluble
Log S (Ali) :	0.8
Solubility :	944.0 mg/ml ; 6.29 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.94
Solubility :	13000.0 mg/ml ; 86.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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